2-chloro-N-[4-(N-methylacetamido)phenyl]acetamide

• ChemBase ID: 27026
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: N(C(=O)C)(c1ccc(NC(=O)CCl)cc1)C
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)N(C(=O)C)C
• InChI: InChI=1S/C11H13ClN2O2/c1-8(15)14(2)10-5-3-9(4-6-10)13-11(16)7-12/h3-6H,7H2,1-2H3,(H,13,16)
• InChIKey: XLBFPNOXSSVIIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(N-methylacetamido)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(N-methylacetamido)phenyl]acetamide
• Synonyms: N-{4-[Acetyl(methyl)amino]phenyl}-2-chloroacetamide

Database IDs

• CAS Number: 446848-52-8
• MDL Number: MFCD01183007
• PubChem SID: 160990333
• PubChem CID: 310167

CALCULATED PROPERTIES

• Acid pKa: 13.575542
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85007644
• LogD (pH = 7.4): 0.85007614
• Log P: 0.85007644
• Molar Refractivity: 63.6531 cm^3
• Polarizability: 23.792797 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false