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

• ChemBase ID: 291076
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: O=c1[nH]c2cccc(C)c2[nH]1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cccc2C
• InChI: InChI=1S/C8H8N2O/c1-5-3-2-4-6-7(5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
• InChIKey: HCHIWZADTVYYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 4-methyl-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 4-Methyl-1H-benzo[d]imidazol-2(3H)-one

Database IDs

• CAS Number: 19190-68-2
• PubChem SID: 180676607
• PubChem CID: 12501974

CALCULATED PROPERTIES

• Acid pKa: 12.769485
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.6588308
• LogD (pH = 7.4): 1.658829
• Log P: 1.6588308
• Molar Refractivity: 45.036 cm^3
• Polarizability: 15.5271 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%