5-acetyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 252573
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(=O)[nH]c2c([nH]1)ccc(c2)C(=O)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-5(12)6-2-3-7-8(4-6)11-9(13)10-7/h2-4H,1H3,(H2,10,11,13)
• InChIKey: WHQVLSZDGFJRJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-acetyl-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-acetyl-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 39513-27-4
• MDL Number: MFCD08444405
• PubChem SID: 164308483
• PubChem CID: 13288769

CALCULATED PROPERTIES

• Acid pKa: 12.534044
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7030568
• LogD (pH = 7.4): 0.70305383
• Log P: 0.7030569
• Molar Refractivity: 50.3976 cm^3
• Polarizability: 17.521255 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 264 - 266°C
• Hydrophobicity(logP): 1.201

Product Information

• Purity: 95%; 98%