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

• ChemBase ID: 58263
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: N1(C(=O)CCC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C11H13NO2/c1-14-10-6-4-9(5-7-10)12-8-2-3-11(12)13/h4-7H,2-3,8H2,1H3
• InChIKey: IDJCCRRYIMWLSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00138488
• PubChem SID: 162063026
• PubChem CID: 121705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.144354
• LogD (pH = 7.4): 1.144354
• Log P: 1.144354
• Molar Refractivity: 53.3954 cm^3
• Polarizability: 20.677244 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false