3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 79349
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: N1CC(=C(C1=O)C)C
• Canonical SMILES: CC1=C(C)C(=O)NC1
• InChI: InChI=1S/C6H9NO/c1-4-3-7-6(8)5(4)2/h3H2,1-2H3,(H,7,8)
• InChIKey: AYGIBSZRMXDJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 3,4-dimethyl-1,5-dihydropyrrol-2-one
• Synonyms: 3,4-Dimethyl-3-pyrrolin-2-one; 2,5-Dihydro-3,4-dimethyl-2-oxo-1H-pyrrole; 1,5-Dihydro-3,4-dimethyl-2H-pyrrol-2-one

Database IDs

• CAS Number: 4030-22-2
• MDL Number: MFCD00111570
• PubChem SID: 162044112
• PubChem CID: 574037

CALCULATED PROPERTIES

• Acid pKa: 14.572755
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21300052
• LogD (pH = 7.4): 0.21303298
• Log P: 0.21303341
• Molar Refractivity: 31.8363 cm^3
• Polarizability: 12.020745 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121°C

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon