2-(1H-1,3-benzodiazole-1-carbonyl)aniline

• ChemBase ID: 311304
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: n1(C(=O)c2c(N)cccc2)cnc2c1cccc2
• Canonical SMILES: Nc1ccccc1C(=O)n1cnc2c1cccc2
• InChI: InChI=1S/C14H11N3O/c15-11-6-2-1-5-10(11)14(18)17-9-16-12-7-3-4-8-13(12)17/h1-9H,15H2
• InChIKey: BPVGCUBQNYLDNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazole-1-carbonyl)aniline
• IUPAC Traditional name: 2-(1,3-benzodiazole-1-carbonyl)aniline
• Synonyms: 2-(1H-benzimidazol-1-ylcarbonyl)aniline

Database IDs

• CAS Number: 915924-55-9
• MDL Number: MFCD08691748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2542694
• LogD (pH = 7.4): 2.2545578
• Log P: 2.2545617
• Molar Refractivity: 69.6097 cm^3
• Polarizability: 27.276762 Å^3
• Polar Surface Area: 60.91 Å^2