2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

• ChemBase ID: 252358
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N1(C(=O)CCC1)c1cc(NC(=O)CCl)ccc1
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)N1CCCC1=O
• InChI: InChI=1S/C12H13ClN2O2/c13-8-11(16)14-9-3-1-4-10(7-9)15-6-2-5-12(15)17/h1,3-4,7H,2,5-6,8H2,(H,14,16)
• InChIKey: ZLKNMNXYMFJRNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• Synonyms: 2-chloro-N-[3-(2-oxopyrrolidin-1-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD08444297
• PubChem SID: 164308268
• PubChem CID: 16227181

CALCULATED PROPERTIES

• Acid pKa: 13.225595
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0770794
• LogD (pH = 7.4): 1.0770788
• Log P: 1.0770794
• Molar Refractivity: 66.5484 cm^3
• Polarizability: 24.909313 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%