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

• ChemBase ID: 806521
• Molecular Formular: C8H6N2O
• Molecular Mass: 146.14604
• Monoisotopic Mass: 146.04801282
• SMILES: c12=NC(=O)N=c1c(ccc2)C
• Canonical SMILES: O=C1N=c2c(=N1)cccc2C
• InChI: InChI=1S/C8H6N2O/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3
• InChIKey: BVYCHIDQDVWEGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 4-methyl-1,3-benzodiazol-2-one
• Synonyms: 4-METHYLBENZIMIDAZOLONE

Database IDs

• CAS Number: 19190-68-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5191185
• LogD (pH = 7.4): 1.5191185
• Log P: 1.5191185
• Molar Refractivity: 42.5929 cm^3
• Polarizability: 15.057021 Å^3
• Polar Surface Area: 41.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%