4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid

• ChemBase ID: 311257
• Molecular Formular: C11H10ClNO5
• Molecular Mass: 271.6538
• Monoisotopic Mass: 271.02475011
• SMILES: [N+](=O)(c1cc(C(=O)C(CC(=O)O)C)ccc1Cl)[O-]
• Canonical SMILES: OC(=O)CC(C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C11H10ClNO5/c1-6(4-10(14)15)11(16)7-2-3-8(12)9(5-7)13(17)18/h2-3,5-6H,4H2,1H3,(H,14,15)
• InChIKey: ZDGKTISONWFCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid
• IUPAC Traditional name: 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid
• Synonyms: 4-(4-chloro-3-nitrophenyl)-3-methyl-4-oxobutanoic acid

Database IDs

• CAS Number: 85633-96-1
• MDL Number: MFCD02211210

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18480597
• LogD (pH = 7.4): -0.9989855
• Log P: 2.4427712
• Molar Refractivity: 63.0539 cm^3
• Polarizability: 24.07583 Å^3
• Polar Surface Area: 97.51 Å^2