2-chloro-N-(3-nitrophenyl)propanamide

• ChemBase ID: 27008
• Molecular Formular: C9H9ClN2O3
• Molecular Mass: 228.63236
• Monoisotopic Mass: 228.03016984
• SMILES: [N+](=O)(c1cc(NC(=O)C(Cl)C)ccc1)[O-]
• Canonical SMILES: O=C(C(Cl)C)Nc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9ClN2O3/c1-6(10)9(13)11-7-3-2-4-8(5-7)12(14)15/h2-6H,1H3,(H,11,13)
• InChIKey: DKFBWJTZPPJWFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-nitrophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-nitrophenyl)propanamide
• Synonyms: 2-Chloro-N-(3-nitrophenyl)propanamide

Database IDs

• MDL Number: MFCD03147405
• PubChem SID: 160990315
• PubChem CID: 532272

CALCULATED PROPERTIES

• Acid pKa: 12.7835245
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2570484
• LogD (pH = 7.4): 2.2570467
• Log P: 2.2570484
• Molar Refractivity: 57.4928 cm^3
• Polarizability: 20.858118 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false