N-[(2-chlorophenyl)methyl]-3-oxobutanamide

• ChemBase ID: 311420
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(CC(=O)C)NCc1c(Cl)cccc1
• Canonical SMILES: O=C(CC(=O)C)NCc1ccccc1Cl
• InChI: InChI=1S/C11H12ClNO2/c1-8(14)6-11(15)13-7-9-4-2-3-5-10(9)12/h2-5H,6-7H2,1H3,(H,13,15)
• InChIKey: JLHUNKNCNYKDIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-oxobutanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-oxobutanamide
• Synonyms: N-(2-chlorobenzyl)-3-oxobutanamide

Database IDs

• CAS Number: 331713-76-9
• MDL Number: MFCD01001288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7437575
• LogD (pH = 7.4): 1.7435967
• Log P: 1.7437595
• Molar Refractivity: 58.6752 cm^3
• Polarizability: 22.706604 Å^3
• Polar Surface Area: 46.17 Å^2