Consensus flow list

Trans-2-[(dimethylamino)methylimino]-5-[2-(5-nitro-2-furyl)vinyl]-1,3,4-oxadiazole

fo-ce4cf0e48b127d7e

Identity

Type
Neutral molecule
CAS
55738-54-0
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Trans-2-[(dimethylamino)methylimino]-5-[2-(5-nitro-2-furyl)vinyl]-1,3,4-oxadiazole

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QLKWZSDBTUTCIJ-PPRDQHCASA-N, QLKWZSDBTUTCIJ-WEHZAMEESA-N, RLGAJSNJUZVZTA-HWKANZROSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H11N5O4/c1-15(2)7-12-11-14-13-9(20-11)5-3-8-4-6-10(19-8)16(17)18/h3-7H,1-2H3/b5-3+,12-7?
Isomeric SMILES string chemrof:isomeric_smiles_string CN(C)C=Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1
IUPAC name chemrof:IUPAC_name N,N-Dimethyl-N′-[5-[(1E)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]methanimidamide
Molecular formula chemrof:molecular_formula C11H11N5O4, C11H13N5O4
SMILES string chemrof:smiles_string CN(C)C=Nc1nnc(C=Cc2ccc([N+](=O)[O-])o2)o1

Known URLs

12

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=55738-54-0 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:229879 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82322 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7020502 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL265931 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.389C enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C19232 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5284387 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/91979780 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9570442 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q125251041 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27155874 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3e4d50a5-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-95bf-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c6a5dc0e-30a3-4cc0-92ee-39d7718922a0 Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-95be-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-95c0-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-9e50-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-9e4e-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-95c4-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-9e4f-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-95c2-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-95c5-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-95c1-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-95c3-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-ce4cf0e48b127d7e",
  "prefLabel": [
    {
      "@value": "Trans-2-[(dimethylamino)methylimino]-5-[2-(5-nitro-2-furyl)vinyl]-1,3,4-oxadiazole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Methanimidamide, N,N-dimethyl-N′-[5-[(1E)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:55738-54-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=55738-54-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methanimidamide, N,N-dimethyl-N′-[5-[2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]-, (?,E)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:55738-54-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=55738-54-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N,N-Dimethyl-N′-[5-[(1E)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]methanimidamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:55738-54-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=55738-54-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H11N5O4",
        "C11H13N5O4"
      ],
      "attested_by": {
        "C11H11N5O4": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "C11H13N5O4": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:5284387",
            "CID:9570442",
            "CID:91979780"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)C=Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "QLKWZSDBTUTCIJ-PPRDQHCASA-N",
        "QLKWZSDBTUTCIJ-WEHZAMEESA-N",
        "RLGAJSNJUZVZTA-HWKANZROSA-N"
      ],
      "attested_by": {
        "QLKWZSDBTUTCIJ-PPRDQHCASA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "QLKWZSDBTUTCIJ-WEHZAMEESA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "RLGAJSNJUZVZTA-HWKANZROSA-N": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:5284387",
            "CID:9570442",
            "CID:91979780"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)C=Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CN(C)C=Nc1nnc(C=Cc2ccc([N+](=O)[O-])o2)o1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N,N-Dimethyl-N′-[5-[(1E)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]methanimidamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)C=Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)C=Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "CN(C)C=Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C11H11N5O4/c1-15(2)7-12-11-14-13-9(20-11)5-3-8-4-6-10(19-8)16(17)18/h3-7H,1-2H3/b5-3+,12-7?"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N,N-Dimethyl-N′-[5-[(1E)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]methanimidamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)C=Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H11N5O4/c1-15(2)7-12-11-14-13-9(20-11)5-3-8-4-6-10(19-8)16(17)18/h3-7H,1-2H3/b5-3+,12-7?": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "N,N-Dimethyl-N′-[5-[(1E)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]methanimidamide"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "N,N-Dimethyl-N′-[5-[(1E)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]methanimidamide"
        ]
      },
      "attested_by": {
        "N,N-Dimethyl-N′-[5-[(1E)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]methanimidamide": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "CN(C)C=Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "N,N-Dimethyl-N′-[5-[(1E)-2-(5-nitro-2-furanyl)ethenyl]-1,3,4-oxadiazol-2-yl]methanimidamide"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CN(C)C=Nc1nnc(/C=C/c2ccc([N+](=O)[O-])o2)o1"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.389C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9570442;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[55738-54-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=55738-54-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:91979780;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[55738-54-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID7020502",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5284387;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[55738-54-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/5284387",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5284387;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[55738-54-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/91979780",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:91979780;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[55738-54-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/9570442",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9570442;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[55738-54-0]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:229879",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:91979780;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[55738-54-0]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82322",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9570442;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[55738-54-0]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL265931",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5284387;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[55738-54-0]"
      }
    },
    {
      "@id": "https://www.kegg.jp/entry/C19232",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9570442;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[55738-54-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q125251041",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9570442;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[55738-54-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27155874",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:9570442;CAS:55738-54-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[55738-54-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "3e4d50a5-6556-11dd-ad8b-0800200c9a66",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "55738-54-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=55738-54-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=55738-54-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.