3-(4-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 248394
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1(=O)NCCC1c1ccc(cc1)C
• Canonical SMILES: O=C1NCCC1c1ccc(cc1)C
• InChI: InChI=1S/C11H13NO/c1-8-2-4-9(5-3-8)10-6-7-12-11(10)13/h2-5,10H,6-7H2,1H3,(H,12,13)
• InChIKey: UULDUVQNJCCRSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-(4-methylphenyl)pyrrolidin-2-one
• Synonyms: 3-(4-methylphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD19347439
• PubChem SID: 164304304
• PubChem CID: 71758475

CALCULATED PROPERTIES

• Acid pKa: 14.718051
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6106024
• LogD (pH = 7.4): 1.6106024
• Log P: 1.6106024
• Molar Refractivity: 51.9686 cm^3
• Polarizability: 19.936312 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: null%