2-chloro-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide

• ChemBase ID: 72437
• Molecular Formular: C15H13ClN2O3
• Molecular Mass: 304.72832
• Monoisotopic Mass: 304.06146997
• SMILES: [N+](=O)(c1cc(NC(=O)C(c2ccccc2)Cl)c(cc1)C)[O-]
• Canonical SMILES: ClC(C(=O)Nc1cc(ccc1C)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C15H13ClN2O3/c1-10-7-8-12(18(20)21)9-13(10)17-15(19)14(16)11-5-3-2-4-6-11/h2-9,14H,1H3,(H,17,19)
• InChIKey: RERROMZVNQOYON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide
• Synonyms: 2-Chloro-N-(2-methyl-5-nitrophenyl)-2-phenylacetamide

Database IDs

• PubChem SID: 162104191
• PubChem CID: 43236639

CALCULATED PROPERTIES

• Acid pKa: 12.675578
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.138135
• LogD (pH = 7.4): 4.1381326
• Log P: 4.138135
• Molar Refractivity: 82.398 cm^3
• Polarizability: 30.28086 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT