2-chloro-N-(2-acetamido-5-methoxyphenyl)acetamide

• ChemBase ID: 17311
• Molecular Formular: C11H13ClN2O3
• Molecular Mass: 256.68552
• Monoisotopic Mass: 256.06146997
• SMILES: c1(c(ccc(c1)OC)NC(=O)C)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1cc(OC)ccc1NC(=O)C
• InChI: InChI=1S/C11H13ClN2O3/c1-7(15)13-9-4-3-8(17-2)5-10(9)14-11(16)6-12/h3-5H,6H2,1-2H3,(H,13,15)(H,14,16)
• InChIKey: TWHJYPUDXLVXPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-acetamido-5-methoxyphenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(2-acetamido-5-methoxyphenyl)acetamide
• Synonyms: N-(2-Acetylamino-5-methoxy-phenyl)-2-chloro-acetamide

Database IDs

• MDL Number: MFCD06166970
• PubChem SID: 160980618
• PubChem CID: 1096384

CALCULATED PROPERTIES

• Acid pKa: 12.12467
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.828339
• LogD (pH = 7.4): 0.8283313
• Log P: 0.8283391
• Molar Refractivity: 67.0004 cm^3
• Polarizability: 24.516573 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false