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

• ChemBase ID: 253828
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)C(Cl)C
• Canonical SMILES: CC(=O)Nc1cccc(c1)NC(=O)C(Cl)C
• InChI: InChI=1S/C11H13ClN2O2/c1-7(12)11(16)14-10-5-3-4-9(6-10)13-8(2)15/h3-7H,1-2H3,(H,13,15)(H,14,16)
• InChIKey: WVXROJCIUSNZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09933596
• PubChem SID: 164309738
• PubChem CID: 24695046

CALCULATED PROPERTIES

• Acid pKa: 13.069233
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5547746
• LogD (pH = 7.4): 1.5547737
• Log P: 1.5547746
• Molar Refractivity: 65.0311 cm^3
• Polarizability: 23.794888 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%