1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 50921
• Molecular Formular: C8H7N3O
• Molecular Mass: 161.16068
• Monoisotopic Mass: 161.05891186
• SMILES: n1c2cc(C(=O)N)ccc2[nH]c1
• Canonical SMILES: NC(=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C8H7N3O/c9-8(12)5-1-2-6-7(3-5)11-4-10-6/h1-4H,(H2,9,12)(H,10,11)
• InChIKey: FNLQDVXHDNFXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 1H-1,3-benzodiazole-5-carboxamide
• Synonyms: 1H-Benzoimidazole-5-carboxylic acid amide

Database IDs

• CAS Number: 116568-17-3
• MDL Number: MFCD07506162
• PubChem SID: 162055684
• PubChem CID: 15421642

CALCULATED PROPERTIES

• Acid pKa: 11.770309
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.008567655
• LogD (pH = 7.4): 0.108640224
• Log P: 0.110144295
• Molar Refractivity: 44.0469 cm^3
• Polarizability: 17.47495 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false