1,5-dimethylpyrrolidin-3-one

• ChemBase ID: 238801
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1(C(CC(=O)C1)C)C
• Canonical SMILES: O=C1CN(C(C1)C)C
• InChI: InChI=1S/C6H11NO/c1-5-3-6(8)4-7(5)2/h5H,3-4H2,1-2H3
• InChIKey: WGNSIHQTQHENSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethylpyrrolidin-3-one
• IUPAC Traditional name: 1,5-dimethylpyrrolidin-3-one
• Synonyms: 1,5-dimethylpyrrolidin-3-one

Database IDs

• MDL Number: MFCD22378633
• PubChem SID: 164294711
• PubChem CID: 21016055

CALCULATED PROPERTIES

• Acid pKa: 18.22632
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.6101286
• LogD (pH = 7.4): 0.3100259
• Log P: 0.35269508
• Molar Refractivity: 32.1829 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%