6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid

C13H11N3O2 — CID 54396177

IUPAC6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid
SMILES[N-]=[N+]=C1C=C(C(=O)O)C(Nc2ccccc2)=CC1
InChIInChI=1S/C13H11N3O2/c14-16-10-6-7-12(11(8-10)13(17)18)15-9-4-2-1-3-5-9/h1-5,7-8,15H,6H2,(H,17,18)
InChIKeyVKCOLXPOJXWOQV-UHFFFAOYSA-N
MW241.25 g/mol
LogP2.07
Rot. Bonds3

About 6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid

6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 54396177) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is 6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid
PubChem CID54396177
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC Name6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid
SMILES[N-]=[N+]=C1C=C(C(=O)O)C(Nc2ccccc2)=CC1
InChIInChI=1S/C13H11N3O2/c14-16-10-6-7-12(11(8-10)13(17)18)15-9-4-2-1-3-5-9/h1-5,7-8,15H,6H2,(H,17,18)
InChIKeyVKCOLXPOJXWOQV-UHFFFAOYSA-N
XLogP2.07
TPSA85.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 67606900
CID 67606902
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CID 69777164
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CID 70497279
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CID 134454957
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CID 138625044
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CID 139775290
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CID 140338513
CID 140338513

Frequently Asked Questions

What is the IUPAC name of 6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid (CID 54396177) is 6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid is [N-]=[N+]=C1C=C(C(=O)O)C(Nc2ccccc2)=CC1.
What is the InChIKey of 6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is VKCOLXPOJXWOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2/c14-16-10-6-7-12(11(8-10)13(17)18)15-9-4-2-1-3-5-9/h1-5,7-8,15H,6H2,(H,17,18).
What are the key properties of 6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid?
6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 241.25 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-anilino-3-diazocyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 54396177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).