1,3-dimethylpyrrolidin-2-one

• ChemBase ID: 75729
• Molecular Formular: C6H11NO
• Molecular Mass: 113.15764
• Monoisotopic Mass: 113.08406398
• SMILES: N1(CCC(C1=O)C)C
• Canonical SMILES: O=C1C(C)CCN1C
• InChI: InChI=1S/C6H11NO/c1-5-3-4-7(2)6(5)8/h5H,3-4H2,1-2H3
• InChIKey: BCNBMSZKALBQEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethylpyrrolidin-2-one
• IUPAC Traditional name: 1,3-dimethylpyrrolidin-2-one
• Synonyms: 1,3-Dimethyl-2-oxopyrrolidine; 1,3-Dimethylpyrrolidin-2-one

Database IDs

• CAS Number: 19597-07-0
• MDL Number: MFCD01687329
• PubChem SID: 162040647
• PubChem CID: 209257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.18705282
• LogD (pH = 7.4): 0.18705304
• Log P: 0.18705304
• Molar Refractivity: 31.7291 cm^3
• Polarizability: 12.265093 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant