1,4-dimethylpyrrolidin-3-one

• ChemBase ID: 236077
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1(CC(=O)C(C1)C)C
• Canonical SMILES: CN1CC(=O)C(C1)C
• InChI: InChI=1S/C6H11NO/c1-5-3-7(2)4-6(5)8/h5H,3-4H2,1-2H3
• InChIKey: GKVSNVPJRHQGOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethylpyrrolidin-3-one
• IUPAC Traditional name: 1,4-dimethylpyrrolidin-3-one
• Synonyms: 1,4-dimethylpyrrolidin-3-one

Database IDs

• MDL Number: MFCD22196505
• PubChem SID: 164291987
• PubChem CID: 20702319

CALCULATED PROPERTIES

• Acid pKa: 18.256016
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.41541153
• LogD (pH = 7.4): 0.44314042
• Log P: 0.47910634
• Molar Refractivity: 32.3386 cm^3
• Polarizability: 12.650581 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.661

Product Information

• Purity: 95%