2-chloro-N-(2-methyl-4-nitrophenyl)propanamide

• ChemBase ID: 72346
• Molecular Formular: C10H11ClN2O3
• Molecular Mass: 242.65894
• Monoisotopic Mass: 242.0458199
• SMILES: [N+](=O)(c1cc(c(NC(=O)C(Cl)C)cc1)C)[O-]
• Canonical SMILES: O=C(C(Cl)C)Nc1ccc(cc1C)[N+](=O)[O-]
• InChI: InChI=1S/C10H11ClN2O3/c1-6-5-8(13(15)16)3-4-9(6)12-10(14)7(2)11/h3-5,7H,1-2H3,(H,12,14)
• InChIKey: FERPFSWSQHPEQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-methyl-4-nitrophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-methyl-4-nitrophenyl)propanamide
• Synonyms: 2-Chloro-N-(2-methyl-4-nitrophenyl)propanamide

Database IDs

• PubChem SID: 162104122
• PubChem CID: 12772523

CALCULATED PROPERTIES

• Acid pKa: 12.741247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.77047
• LogD (pH = 7.4): 2.770468
• Log P: 2.77047
• Molar Refractivity: 62.534 cm^3
• Polarizability: 22.606693 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT