5-ethenylpyrrolidin-2-one

• ChemBase ID: 168295
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N1C(=O)CCC1C=C
• Canonical SMILES: C=CC1CCC(=O)N1
• InChI: InChI=1S/C6H9NO/c1-2-5-3-4-6(8)7-5/h2,5H,1,3-4H2,(H,7,8)
• InChIKey: OYVDXEVJHXWJAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethenylpyrrolidin-2-one
• IUPAC Traditional name: 5-ethenylpyrrolidin-2-one
• Synonyms: 5-Vinyl-2-pyrrolidinone; (±)-5-Vinylpyrrolidin-2-one; MDL 17637-03; 5-Ethenyl-2-pyrrolidinone

Database IDs

• CAS Number: 7529-16-0
• PubChem SID: 162262427
• PubChem CID: 24150

CALCULATED PROPERTIES

• Acid pKa: 14.62575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21140742
• LogD (pH = 7.4): 0.21140757
• Log P: 0.2114076
• Molar Refractivity: 31.0908 cm^3
• Polarizability: 12.020745 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Light Yellow Oil

DETAILS

Toronto Research Chemicals - E890415

Vigabatrin (V253000) impurity.

REFERENCES

• Durham, S. et al.: Drug Metab. Dispos. 21, 480 (1993).