3-(3-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 248392
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C1(=O)C(c2cc(OC)ccc2)CCN1
• Canonical SMILES: COc1cccc(c1)C1CCNC1=O
• InChI: InChI=1S/C11H13NO2/c1-14-9-4-2-3-8(7-9)10-5-6-12-11(10)13/h2-4,7,10H,5-6H2,1H3,(H,12,13)
• InChIKey: APJVOLKWSDLMLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19348155
• PubChem SID: 164304302
• PubChem CID: 71758473

CALCULATED PROPERTIES

• Acid pKa: 14.227442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9395097
• LogD (pH = 7.4): 0.93950963
• Log P: 0.9395097
• Molar Refractivity: 53.3906 cm^3
• Polarizability: 20.68771 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.504

Product Information

• Purity: null%