4-methylpyrrolidin-2-one

• ChemBase ID: 266472
• Molecular Formular: C5H9NO
• Molecular Mass: 99.13106
• Monoisotopic Mass: 99.06841391
• SMILES: N1C(=O)CC(C1)C
• Canonical SMILES: CC1CC(=O)NC1
• InChI: InChI=1S/C5H9NO/c1-4-2-5(7)6-3-4/h4H,2-3H2,1H3,(H,6,7)
• InChIKey: YRKRGYRYEQYTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpyrrolidin-2-one
• IUPAC Traditional name: 4-methylpyrrolidin-2-one
• Synonyms: 4-methylpyrrolidin-2-one; 4-methyl-2-pyrrolidinone

Database IDs

• CAS Number: 2996-58-9
• MDL Number: MFCD00128875
• PubChem SID: 164322382
• PubChem CID: 533920

CALCULATED PROPERTIES

• Acid pKa: 14.873446
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.2146365
• LogD (pH = 7.4): -0.21463649
• Log P: -0.21463647
• Molar Refractivity: 26.7295 cm^3
• Polarizability: 10.429774 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.454

Product Information

• Purity: 95%