2H-1,3-benzodiazol-2-one

• ChemBase ID: 798279
• Molecular Formular: C7H4N2O
• Molecular Mass: 132.11946
• Monoisotopic Mass: 132.03236276
• SMILES: c12=NC(=O)N=c1cccc2
• Canonical SMILES: O=C1N=c2c(=N1)cccc2
• InChI: InChI=1S/C7H4N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H
• InChIKey: MYONAGGJKCJOBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1,3-benzodiazol-2-one
• Synonyms: benzimidazol-2-one

Database IDs

• CAS Number: 43135-91-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.123568
• LogD (pH = 7.4): 1.123568
• Log P: 1.123568
• Molar Refractivity: 38.2358 cm^3
• Polarizability: 13.22118 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%