1-acetyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 79353
• Molecular Formular: C7H9NO2
• Molecular Mass: 139.15186
• Monoisotopic Mass: 139.06332853
• SMILES: N1(C(=O)C=C(C1)C)C(=O)C
• Canonical SMILES: CC1=CC(=O)N(C1)C(=O)C
• InChI: InChI=1S/C7H9NO2/c1-5-3-7(10)8(4-5)6(2)9/h3H,4H2,1-2H3
• InChIKey: AINPDQRRTXHBAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-acetyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 1-acetyl-4-methyl-5H-pyrrol-2-one
• Synonyms: 1-acetyl-4-methyl-2,5-dihydro-1H-pyrrol-2-one

Database IDs

• CAS Number: 34581-92-5
• MDL Number: MFCD00173863
• PubChem SID: 162044116
• PubChem CID: 2774997

CALCULATED PROPERTIES

• Acid pKa: 10.402042
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.1939142
• LogD (pH = 7.4): -0.19434032
• Log P: -0.19390877
• Molar Refractivity: 37.0451 cm^3
• Polarizability: 13.962659 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%