3-(2,5-dimethylphenyl)pyrrolidin-2-one

• ChemBase ID: 248396
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1(C2C(=O)NCC2)c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(cc1C1CCNC1=O)C
• InChI: InChI=1S/C12H15NO/c1-8-3-4-9(2)11(7-8)10-5-6-13-12(10)14/h3-4,7,10H,5-6H2,1-2H3,(H,13,14)
• InChIKey: UVKUNWOBQZBFCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 3-(2,5-dimethylphenyl)pyrrolidin-2-one
• Synonyms: 3-(2,5-dimethylphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD19348002
• PubChem SID: 164304306
• PubChem CID: 71758476

CALCULATED PROPERTIES

• Acid pKa: 14.81354
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1240237
• LogD (pH = 7.4): 2.1240237
• Log P: 2.1240237
• Molar Refractivity: 57.0098 cm^3
• Polarizability: 21.701702 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.533

Product Information

• Purity: null%