3,3-dimethylpyrrolidin-2-one

• ChemBase ID: 51749
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: C1(=O)C(CCN1)(C)C
• Canonical SMILES: O=C1NCCC1(C)C
• InChI: InChI=1S/C6H11NO/c1-6(2)3-4-7-5(6)8/h3-4H2,1-2H3,(H,7,8)
• InChIKey: IYZVTTRRGCJXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylpyrrolidin-2-one
• IUPAC Traditional name: 3,3-dimethylpyrrolidin-2-one
• Synonyms: 3,3-Dimethyl-2-pyrrolidinone

Database IDs

• CAS Number: 4831-43-0
• MDL Number: MFCD16622813
• PubChem SID: 162056512
• PubChem CID: 5114908

CALCULATED PROPERTIES

• Acid pKa: 14.887706
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.51939124
• LogD (pH = 7.4): 0.5193913
• Log P: 0.5193913
• Molar Refractivity: 31.3334 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

• Melting Point: 65 - 67 °C

Safety Information

• Storage Condition: Store under N2
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%