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

• ChemBase ID: 60546
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C11H13ClN2O2/c1-8(15)13-9-3-2-4-10(7-9)14-11(16)5-6-12/h2-4,7H,5-6H2,1H3,(H,13,15)(H,14,16)
• InChIKey: MJCVFZHCOZFNQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(3-acetamidophenyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(3-acetamidophenyl)propanamide
• Synonyms: N-[3-(Acetylamino)phenyl]-3-chloropropanamide

Database IDs

• CAS Number: 900711-15-1
• MDL Number: MFCD01213667
• PubChem SID: 162026287
• PubChem CID: 24706027

CALCULATED PROPERTIES

• Acid pKa: 13.649873
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.223023
• LogD (pH = 7.4): 1.2230228
• Log P: 1.223023
• Molar Refractivity: 65.2366 cm^3
• Polarizability: 23.791534 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false