1-ethyl-5-oxopyrrolidine-3-carbonyl chloride

• ChemBase ID: 60223
• Molecular Formular: C7H10ClNO2
• Molecular Mass: 175.6128
• Monoisotopic Mass: 175.04000625
• SMILES: N1(CC(CC1=O)C(=O)Cl)CC
• Canonical SMILES: CCN1CC(CC1=O)C(=O)Cl
• InChI: InChI=1S/C7H10ClNO2/c1-2-9-4-5(7(8)11)3-6(9)10/h5H,2-4H2,1H3
• InChIKey: NLMGIWPPOHBGLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-oxopyrrolidine-3-carbonyl chloride
• IUPAC Traditional name: 1-ethyl-5-oxopyrrolidine-3-carbonyl chloride
• Synonyms: 1-Ethyl-5-oxopyrrolidine-3-carbonyl chloride

Database IDs

• MDL Number: MFCD19103310
• PubChem SID: 162025964
• PubChem CID: 53216197

CALCULATED PROPERTIES

• Acid pKa: 17.641607
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.08714372
• LogD (pH = 7.4): -0.08714366
• Log P: -0.08714366
• Molar Refractivity: 41.8476 cm^3
• Polarizability: 16.145073 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false