1-ethyl-4-methylpyrrolidin-3-one

• ChemBase ID: 236619
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1(CC(=O)C(C1)C)CC
• Canonical SMILES: CCN1CC(=O)C(C1)C
• InChI: InChI=1S/C7H13NO/c1-3-8-4-6(2)7(9)5-8/h6H,3-5H2,1-2H3
• InChIKey: QWLKHSCIRQOABU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-methylpyrrolidin-3-one
• IUPAC Traditional name: 1-ethyl-4-methylpyrrolidin-3-one
• Synonyms: 1-ethyl-4-methylpyrrolidin-3-one

Database IDs

• MDL Number: MFCD22369826
• PubChem SID: 164292529
• PubChem CID: 71755747

CALCULATED PROPERTIES

• Acid pKa: 18.213528
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.30355054
• LogD (pH = 7.4): 0.7708501
• Log P: 0.8359143
• Molar Refractivity: 37.0872 cm^3
• Polarizability: 14.49175 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.28

Product Information

• Purity: 95%