3-bromo-N-(4-chloro-2-nitrophenyl)butanamide

• ChemBase ID: 79662
• Molecular Formular: C10H10BrClN2O3
• Molecular Mass: 321.555
• Monoisotopic Mass: 319.95633187
• SMILES: [N+](=O)(c1c(ccc(c1)Cl)NC(=O)CC(Br)C)[O-]
• Canonical SMILES: CC(CC(=O)Nc1ccc(cc1[N+](=O)[O-])Cl)Br
• InChI: InChI=1S/C10H10BrClN2O3/c1-6(11)4-10(15)13-8-3-2-7(12)5-9(8)14(16)17/h2-3,5-6H,4H2,1H3,(H,13,15)
• InChIKey: DBZMOLFRJVMPNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(4-chloro-2-nitrophenyl)butanamide
• IUPAC Traditional name: 3-bromo-N-(4-chloro-2-nitrophenyl)butanamide
• Synonyms: N1-(4-chloro-2-nitrophenyl)-3-bromobutanamide

Database IDs

• MDL Number: MFCD00209458
• PubChem SID: 162044425
• PubChem CID: 2775305

CALCULATED PROPERTIES

• Acid pKa: 11.573878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1314116
• LogD (pH = 7.4): 3.1313841
• Log P: 3.1314118
• Molar Refractivity: 69.9054 cm^3
• Polarizability: 25.631014 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true