N-(5-chloro-2-methoxy-4-nitrophenyl)acetamide

• ChemBase ID: 80078
• Molecular Formular: C9H9ClN2O4
• Molecular Mass: 244.63176
• Monoisotopic Mass: 244.02508446
• SMILES: [N+](=O)(c1c(cc(c(c1)OC)NC(=O)C)Cl)[O-]
• Canonical SMILES: COc1cc([N+](=O)[O-])c(cc1NC(=O)C)Cl
• InChI: InChI=1S/C9H9ClN2O4/c1-5(13)11-7-3-6(10)8(12(14)15)4-9(7)16-2/h3-4H,1-2H3,(H,11,13)
• InChIKey: KQGNEXQCCNUZMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxy-4-nitrophenyl)acetamide
• IUPAC Traditional name: N-(5-chloro-2-methoxy-4-nitrophenyl)acetamide
• Synonyms: N1-(5-chloro-2-methoxy-4-nitrophenyl)acetamide

Database IDs

• MDL Number: MFCD00276695
• PubChem SID: 162067198
• PubChem CID: 2775778

CALCULATED PROPERTIES

• Acid pKa: 12.015294
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5973136
• LogD (pH = 7.4): 1.5973037
• Log P: 1.5973138
• Molar Refractivity: 59.5137 cm^3
• Polarizability: 21.675188 Å^3
• Polar Surface Area: 84.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true