3-[(4-aminophenyl)methyldiazenyl]benzoic acid

C14H13N3O2 — CID 91202779

IUPAC3-[(4-aminophenyl)methyldiazenyl]benzoic acid
SMILESNc1ccc(C/N=N/c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H13N3O2/c15-12-6-4-10(5-7-12)9-16-17-13-3-1-2-11(8-13)14(18)19/h1-8H,9,15H2,(H,18,19)/b17-16+
InChIKeyCWXFDAZHOPJVAD-WUKNDPDISA-N
MW255.28 g/mol
LogP3.25
Rot. Bonds4

About 3-[(4-aminophenyl)methyldiazenyl]benzoic acid

3-[(4-aminophenyl)methyldiazenyl]benzoic acid (PubChem CID 91202779) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-[(4-aminophenyl)methyldiazenyl]benzoic acid.

Molecular Properties

Compound Name3-[(4-aminophenyl)methyldiazenyl]benzoic acid
PubChem CID91202779
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Name3-[(4-aminophenyl)methyldiazenyl]benzoic acid
SMILESNc1ccc(C/N=N/c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C14H13N3O2/c15-12-6-4-10(5-7-12)9-16-17-13-3-1-2-11(8-13)14(18)19/h1-8H,9,15H2,(H,18,19)/b17-16+
InChIKeyCWXFDAZHOPJVAD-WUKNDPDISA-N
XLogP3.25
TPSA88.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(4-tert-butylphenyl)methyldiazenyl]benzoic acid
CID 91896857
3-(aminodiazenyl)benzoic acid
CID 147903566
3-phenyldiazenylbenzoic acid
CID 555783
3-[(3-methylthiophen-2-yl)methyldiazenyl]benzoic acid
CID 91896858
5-[(4-methoxyphenyl)methyldiazenyl]benzene-1,3-dicarboxylic acid
CID 90925844
4-[(4-propan-2-ylphenyl)methyldiazenyl]benzoic acid
CID 91897533
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-[(3,4-dihydroxyphenyl)diazenyl]benzoic acid
CID 135853153
3-(1-aminoethylideneamino)benzoic acid
CID 10775025
3-aminobenzoic acid;azane
CID 159954068
2-chloro-5-[(4-phenylphenyl)methyldiazenyl]benzoic acid
CID 91897852
3-[[(4-aminobenzoyl)amino]methyl]benzoic acid
CID 61162089

Frequently Asked Questions

What is the IUPAC name of 3-[(4-aminophenyl)methyldiazenyl]benzoic acid?
The IUPAC name of 3-[(4-aminophenyl)methyldiazenyl]benzoic acid (CID 91202779) is 3-[(4-aminophenyl)methyldiazenyl]benzoic acid.
What is the SMILES notation for 3-[(4-aminophenyl)methyldiazenyl]benzoic acid?
The canonical SMILES for 3-[(4-aminophenyl)methyldiazenyl]benzoic acid is Nc1ccc(C/N=N/c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[(4-aminophenyl)methyldiazenyl]benzoic acid?
The InChIKey is CWXFDAZHOPJVAD-WUKNDPDISA-N. The full InChI is InChI=1S/C14H13N3O2/c15-12-6-4-10(5-7-12)9-16-17-13-3-1-2-11(8-13)14(18)19/h1-8H,9,15H2,(H,18,19)/b17-16+.
What are the key properties of 3-[(4-aminophenyl)methyldiazenyl]benzoic acid?
3-[(4-aminophenyl)methyldiazenyl]benzoic acid has a molecular weight of 255.28 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-aminophenyl)methyldiazenyl]benzoic acid is sourced from PubChem (CID 91202779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).