1-(2-methylpropanoyl)pyrrolidin-2-one

• ChemBase ID: 289937
• Molecular Formular: C8H13NO2
• Molecular Mass: 155.19432
• Monoisotopic Mass: 155.09462866
• SMILES: O=C1N(C(=O)C(C)C)CCC1
• Canonical SMILES: O=C1CCCN1C(=O)C(C)C
• InChI: InChI=1S/C8H13NO2/c1-6(2)8(11)9-5-3-4-7(9)10/h6H,3-5H2,1-2H3
• InChIKey: QBCUMIMLCBGPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpropanoyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-methylpropanoyl)pyrrolidin-2-one
• Synonyms: 1-Isobutyrylpyrrolidin-2-one

Database IDs

• CAS Number: 92475-82-6
• PubChem SID: 180675468
• PubChem CID: 53302070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.65252113
• LogD (pH = 7.4): 0.65252113
• Log P: 0.65252113
• Molar Refractivity: 41.0252 cm^3
• Polarizability: 16.041395 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%