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

• ChemBase ID: 58262
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C11H13NO/c1-9-4-6-10(7-5-9)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3
• InChIKey: ORPHOKOVVUFNKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3063-79-4
• MDL Number: MFCD00138487
• PubChem SID: 162063025
• PubChem CID: 577781

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8154466
• LogD (pH = 7.4): 1.8154466
• Log P: 1.8154466
• Molar Refractivity: 51.9734 cm^3
• Polarizability: 19.92579 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false