N-(2-bromophenyl)-3-oxobutanamide

• ChemBase ID: 311437
• Molecular Formular: C10H10BrNO2
• Molecular Mass: 256.0959
• Monoisotopic Mass: 254.98949057
• SMILES: C(=O)(Nc1c(Br)cccc1)CC(=O)C
• Canonical SMILES: O=C(Nc1ccccc1Br)CC(=O)C
• InChI: InChI=1S/C10H10BrNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)
• InChIKey: XFBZFPHVMQLUKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-3-oxobutanamide
• IUPAC Traditional name: N-(2-bromophenyl)-3-oxobutanamide
• Synonyms: N-(2-bromophenyl)-3-oxobutanamide

Database IDs

• CAS Number: 52700-65-9
• MDL Number: MFCD00466777

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.201559
• LogD (pH = 7.4): 2.2012694
• Log P: 2.201563
• Molar Refractivity: 58.439 cm^3
• Polarizability: 21.83279 Å^3
• Polar Surface Area: 46.17 Å^2