4-ethoxy-3-methyl-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 79350
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: N1C(=O)C(=C(C1)OCC)C
• Canonical SMILES: CC1=C(CNC1=O)OCC
• InChI: InChI=1S/C7H11NO2/c1-3-10-6-4-8-7(9)5(6)2/h3-4H2,1-2H3,(H,8,9)
• InChIKey: ONDAGAZXNLJVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-methyl-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-ethoxy-3-methyl-1,5-dihydropyrrol-2-one
• Synonyms: 4-ethoxy-3-methyl-2,5-dihydro-1H-pyrrol-2-one

Database IDs

• MDL Number: MFCD00111574
• PubChem SID: 162044113
• PubChem CID: 2774995

CALCULATED PROPERTIES

• Acid pKa: 14.170819
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23154555
• LogD (pH = 7.4): -0.23153956
• Log P: -0.23153941
• Molar Refractivity: 38.9464 cm^3
• Polarizability: 14.573137 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true