2-chloro-N-(4-acetamidophenyl)propanamide

• ChemBase ID: 72077
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(Nc1ccc(NC(=O)C)cc1)C(Cl)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=O)C(Cl)C
• InChI: InChI=1S/C11H13ClN2O2/c1-7(12)11(16)14-10-5-3-9(4-6-10)13-8(2)15/h3-7H,1-2H3,(H,13,15)(H,14,16)
• InChIKey: ZZPGHQKTWNRUJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-acetamidophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(4-acetamidophenyl)propanamide
• Synonyms: N-[4-(Acetylamino)phenyl]-2-chloropropanamide

Database IDs

• PubChem SID: 162103970
• PubChem CID: 3406558

CALCULATED PROPERTIES

• Acid pKa: 13.426896
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5547746
• LogD (pH = 7.4): 1.5547742
• Log P: 1.5547746
• Molar Refractivity: 65.0311 cm^3
• Polarizability: 23.794422 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT