N-(2-bromo-4-nitrophenyl)-2-chloro-2-phenylacetamide

• ChemBase ID: 229340
• Molecular Formular: C14H10BrClN2O3
• Molecular Mass: 369.5978
• Monoisotopic Mass: 367.95633187
• SMILES: [N+](=O)(c1cc(c(NC(=O)C(c2ccccc2)Cl)cc1)Br)[O-]
• Canonical SMILES: O=C(C(c1ccccc1)Cl)Nc1ccc(cc1Br)[N+](=O)[O-]
• InChI: InChI=1S/C14H10BrClN2O3/c15-11-8-10(18(20)21)6-7-12(11)17-14(19)13(16)9-4-2-1-3-5-9/h1-8,13H,(H,17,19)
• InChIKey: XBLOKEAHWJHVOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromo-4-nitrophenyl)-2-chloro-2-phenylacetamide
• IUPAC Traditional name: N-(2-bromo-4-nitrophenyl)-2-chloro-2-phenylacetamide
• Synonyms: N-(2-Bromo-4-nitro-phenyl)-2-chloro-2-phenyl-acetamide

Database IDs

• MDL Number: MFCD03970395
• PubChem SID: 164285250
• PubChem CID: 3770200

CALCULATED PROPERTIES

• Acid pKa: 11.74527
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.393466
• LogD (pH = 7.4): 4.3934474
• Log P: 4.393466
• Molar Refractivity: 84.9796 cm^3
• Polarizability: 31.434673 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.88

Product Information

• Purity: 95%