4,5-dimethylpyrrolidin-2-one

• ChemBase ID: 285857
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1C(=O)CC(C1C)C
• Canonical SMILES: O=C1NC(C(C1)C)C
• InChI: InChI=1S/C6H11NO/c1-4-3-6(8)7-5(4)2/h4-5H,3H2,1-2H3,(H,7,8)
• InChIKey: URLVRPKEOGBFHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethylpyrrolidin-2-one
• IUPAC Traditional name: 4,5-dimethylpyrrolidin-2-one
• Synonyms: 4,5-dimethylpyrrolidin-2-one

Database IDs

• MDL Number: MFCD19217763
• PubChem SID: 180671388
• PubChem CID: 14435951

CALCULATED PROPERTIES

• Acid pKa: 14.8650875
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20193836
• LogD (pH = 7.4): 0.20193854
• Log P: 0.20193855
• Molar Refractivity: 31.1483 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.065

Product Information

• Purity: 95%