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

• ChemBase ID: 806590
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c12n(c(=O)n(c1cc(cc2)C(=O)C)C)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C11H12N2O2/c1-7(14)8-4-5-9-10(6-8)13(3)11(15)12(9)2/h4-6H,1-3H3
• InChIKey: WRGKJJMOWIEJHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-acetyl-1,3-dimethyl-1,3-benzodiazol-2-one
• Synonyms: 5-ACETYL-1,3-DIMETHYL-1,3-DIHYDRO-BENZOIMIDAZOL-2-ONE

Database IDs

• CAS Number: 64826-44-4

CALCULATED PROPERTIES

• Acid pKa: 15.985831
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.79305565
• LogD (pH = 7.4): 0.79305565
• Log P: 0.79305565
• Molar Refractivity: 56.6294 cm^3
• Polarizability: 21.187382 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%