N-(6-chloro-2-methyl-3-nitrophenyl)acetamide

• ChemBase ID: 79683
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: [N+](=O)(c1c(c(c(cc1)Cl)NC(=O)C)C)[O-]
• Canonical SMILES: CC(=O)Nc1c(Cl)ccc(c1C)[N+](=O)[O-]
• InChI: InChI=1S/C9H9ClN2O3/c1-5-8(12(14)15)4-3-7(10)9(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)
• InChIKey: WAMJCKGDUUHSKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-2-methyl-3-nitrophenyl)acetamide
• IUPAC Traditional name: N-(6-chloro-2-methyl-3-nitrophenyl)acetamide
• Synonyms: N1-(6-chloro-2-methyl-3-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD00024580
• PubChem SID: 162044446
• PubChem CID: 2775321

CALCULATED PROPERTIES

• Acid pKa: 12.5830965
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2684064
• LogD (pH = 7.4): 2.2684038
• Log P: 2.2684064
• Molar Refractivity: 58.0917 cm^3
• Polarizability: 20.848215 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true