2-chloro-N-(4-chlorophenyl)-3-oxobutanamide

• ChemBase ID: 82408
• Molecular Formular: C10H9Cl2NO2
• Molecular Mass: 246.08996
• Monoisotopic Mass: 245.00103389
• SMILES: N(c1ccc(cc1)Cl)C(=O)C(C(=O)C)Cl
• Canonical SMILES: ClC(C(=O)C)C(=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C10H9Cl2NO2/c1-6(14)9(12)10(15)13-8-4-2-7(11)3-5-8/h2-5,9H,1H3,(H,13,15)
• InChIKey: NJPWQDYWOXAZIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chlorophenyl)-3-oxobutanamide
• IUPAC Traditional name: 2-chloro-N-(4-chlorophenyl)-3-oxobutanamide
• Synonyms: 2-chloro-N-(4-chlorophenyl)-3-oxobutanamide

Database IDs

• MDL Number: MFCD01570513
• PubChem SID: 162069527
• PubChem CID: 2778503

CALCULATED PROPERTIES

• Acid pKa: 2.3502014
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.123356886
• LogD (pH = 7.4): -0.3753274
• Log P: 2.6762881
• Molar Refractivity: 60.0102 cm^3
• Polarizability: 22.752192 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true