3-(2-chloroacetamido)-N-methylbenzamide

• ChemBase ID: 250428
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: C(=O)(c1cc(NC(=O)CCl)ccc1)NC
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)C(=O)NC
• InChI: InChI=1S/C10H11ClN2O2/c1-12-10(15)7-3-2-4-8(5-7)13-9(14)6-11/h2-5H,6H2,1H3,(H,12,15)(H,13,14)
• InChIKey: ZBXIJTJRTZUUBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroacetamido)-N-methylbenzamide
• IUPAC Traditional name: 3-(2-chloroacetamido)-N-methylbenzamide
• Synonyms: 3-[(chloroacetyl)amino]-N-methylbenzamide

Database IDs

• MDL Number: MFCD07348571
• PubChem SID: 164306338
• PubChem CID: 7131076

CALCULATED PROPERTIES

• Acid pKa: 13.134012
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8226162
• LogD (pH = 7.4): 0.82261556
• Log P: 0.82261634
• Molar Refractivity: 59.6493 cm^3
• Polarizability: 21.769218 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.787

Product Information

• Purity: 95%