2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide

• ChemBase ID: 251640
• Molecular Formular: C12H13ClN2O2
• Molecular Mass: 252.69682
• Monoisotopic Mass: 252.06655535
• SMILES: N1(C(=O)CCC1)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C12H13ClN2O2/c13-8-11(16)14-9-3-5-10(6-4-9)15-7-1-2-12(15)17/h3-6H,1-2,7-8H2,(H,14,16)
• InChIKey: DHDWJIRQYIOVEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide
• Synonyms: 2-chloro-N-[4-(2-oxopyrrolidin-1-yl)phenyl]acetamide

Database IDs

• MDL Number: MFCD08444141
• PubChem SID: 164307550
• PubChem CID: 9397906

CALCULATED PROPERTIES

• Acid pKa: 13.567828
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0770794
• LogD (pH = 7.4): 1.077079
• Log P: 1.0770794
• Molar Refractivity: 66.5484 cm^3
• Polarizability: 24.908854 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 1.734

Product Information

• Purity: 95%