3-(3-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 248397
• Molecular Formular: C11H13NO
• Molecular Mass: 175.22702
• Monoisotopic Mass: 175.09971404
• SMILES: C1(=O)C(c2cc(ccc2)C)CCN1
• Canonical SMILES: O=C1NCCC1c1cccc(c1)C
• InChI: InChI=1S/C11H13NO/c1-8-3-2-4-9(7-8)10-5-6-12-11(10)13/h2-4,7,10H,5-6H2,1H3,(H,12,13)
• InChIKey: BKYMVQQAVNFKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19347438
• PubChem SID: 164304307
• PubChem CID: 71758477

CALCULATED PROPERTIES

• Acid pKa: 14.71856
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6106024
• LogD (pH = 7.4): 1.6106024
• Log P: 1.6106024
• Molar Refractivity: 51.9686 cm^3
• Polarizability: 19.936344 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.084

Product Information

• Purity: null%