5,5-dimethylpyrrolidin-2-one

• ChemBase ID: 34321
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C1(=O)NC(CC1)(C)C
• Canonical SMILES: O=C1CCC(N1)(C)C
• InChI: InChI=1S/C6H11NO/c1-6(2)4-3-5(8)7-6/h3-4H2,1-2H3,(H,7,8)
• InChIKey: UUTGCNVYKLQLRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5165-28-6
• MDL Number: MFCD00128876
• PubChem SID: 160997628
• PubChem CID: 11126210

CALCULATED PROPERTIES

• Acid pKa: 14.779525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.11754219
• LogD (pH = 7.4): 0.11754238
• Log P: 0.11754239
• Molar Refractivity: 31.3149 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false