1-(4-acetylphenyl)pyrrolidin-2-one

• ChemBase ID: 250052
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: N1(C(=O)CCC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: O=C1CCCN1c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C12H13NO2/c1-9(14)10-4-6-11(7-5-10)13-8-2-3-12(13)15/h4-7H,2-3,8H2,1H3
• InChIKey: PKUMIGIYINMLHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-acetylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-acetylphenyl)pyrrolidin-2-one
• Synonyms: 1-(4-acetylphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD07339109
• PubChem SID: 164305962
• PubChem CID: 4962902

CALCULATED PROPERTIES

• Acid pKa: 16.108557
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8596727
• LogD (pH = 7.4): 0.8596727
• Log P: 0.8596727
• Molar Refractivity: 57.335 cm^3
• Polarizability: 21.89462 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 1.796

Product Information

• Purity: 95%