1-methyl(5,5-2H2)pyrrolidin-2-one

• ChemBase ID: 174206
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: C1CCC(=O)N1C
• Canonical SMILES: O=C1CCCN1C
• InChI: InChI=1S/C5H9NO/c1-6-4-2-3-5(6)7/h2-4H2,1H3
• InChIKey: SECXISVLQFMRJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl(5,5-^2H₂)pyrrolidin-2-one
• IUPAC Traditional name: 1-methyl(5,5-^2H₂)pyrrolidin-2-one
• Synonyms: 1-Methylazacyclopentan-2-one-d2; N-Methyl-2-ketopyrrolidine-d2; N-Methyl-γ-butyrolactam-d2; N-Methylbutyrolactam-d2; NSC 4594-d2; 1-Methylpyrrolidinone-5,5,-d2

Database IDs

• PubChem SID: 164230116
• PubChem CID: 12256417

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.35593337
• LogD (pH = 7.4): -0.35593325
• Log P: -0.35593322
• Molar Refractivity: 27.1546 cm^3
• Polarizability: 10.429774 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-54°C

REFERENCES

• Mazzocchi, P.H. et. al.: J. Org. Chem., 44 (1)
• 50-55 (1979)