1,4-dimethylpyrrolidin-2-one

• ChemBase ID: 75730
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1(CC(CC1=O)C)C
• Canonical SMILES: CC1CC(=O)N(C1)C
• InChI: InChI=1S/C6H11NO/c1-5-3-6(8)7(2)4-5/h5H,3-4H2,1-2H3
• InChIKey: AXSSJSFXWMOTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethylpyrrolidin-2-one
• IUPAC Traditional name: 1,4-dimethylpyrrolidin-2-one
• Synonyms: 1,4-Dimethylpyrrolid-2-one

Database IDs

• CAS Number: 2555-04-6
• MDL Number: MFCD09800606
• PubChem SID: 162040648
• PubChem CID: 14417041

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.009039389
• LogD (pH = 7.4): 0.009039591
• Log P: 0.009039594
• Molar Refractivity: 31.6262 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true