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

• ChemBase ID: 267003
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N1C(=O)CC(c2c(C)cccc2)C1
• Canonical SMILES: O=C1NCC(C1)c1ccccc1C
• InChI: InChI=1S/C11H13NO/c1-8-4-2-3-5-10(8)9-6-11(13)12-7-9/h2-5,9H,6-7H2,1H3,(H,12,13)
• InChIKey: SULSTGCMRTVOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03447336
• PubChem SID: 164322913
• PubChem CID: 4346224

CALCULATED PROPERTIES

• Acid pKa: 14.836817
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4325888
• LogD (pH = 7.4): 1.4325888
• Log P: 1.4325889
• Molar Refractivity: 51.8657 cm^3
• Polarizability: 19.937546 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 1.034

Product Information

• Purity: 95%