1H-1,3-benzodiazole-2-carboxamide

• ChemBase ID: 291948
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: NC(=O)c1nc2c([nH]1)cccc2
• Canonical SMILES: NC(=O)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C8H7N3O/c9-7(12)8-10-5-3-1-2-4-6(5)11-8/h1-4H,(H2,9,12)(H,10,11)
• InChIKey: XIZCDQOKKYYCRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-2-carboxamide
• IUPAC Traditional name: 1H-1,3-benzodiazole-2-carboxamide
• Synonyms: 1H-Benzo[d]imidazole-2-carboxamide

Database IDs

• CAS Number: 5805-52-7
• MDL Number: MFCD05723975
• PubChem SID: 180677479
• PubChem CID: 445686

CALCULATED PROPERTIES

• Acid pKa: 8.8708725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.48732913
• LogD (pH = 7.4): 0.47503963
• Log P: 0.48768917
• Molar Refractivity: 43.5241 cm^3
• Polarizability: 17.4864 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%