2-oxo-N-(trichloroethenyl)pyrrolidine-1-carboxamide

• ChemBase ID: 81031
• Molecular Formular: C7H7Cl3N2O2
• Molecular Mass: 257.50168
• Monoisotopic Mass: 255.95731051
• SMILES: N1(C(=O)NC(=C(Cl)Cl)Cl)C(=O)CCC1
• Canonical SMILES: O=C(N1CCCC1=O)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C7H7Cl3N2O2/c8-5(9)6(10)11-7(14)12-3-1-2-4(12)13/h1-3H2,(H,11,14)
• InChIKey: GNAOFRDIFCBAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-(trichloroethenyl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: 2-oxo-N-(trichloroethenyl)pyrrolidine-1-carboxamide
• Synonyms: N1-(1,2,2-trichlorovinyl)-2-oxopyrrolidine-1-carboxamide

Database IDs

• MDL Number: MFCD00119996
• PubChem SID: 162068150
• PubChem CID: 2776871

CALCULATED PROPERTIES

• Acid pKa: 12.073354
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3695434
• LogD (pH = 7.4): 1.3695344
• Log P: 1.3695436
• Molar Refractivity: 74.3392 cm^3
• Polarizability: 20.950348 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true