1-(4-bromo-3-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 264510
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: N1(c2cc(c(cc2)Br)C)C(=O)CCC1
• Canonical SMILES: O=C1CCCN1c1ccc(c(c1)C)Br
• InChI: InChI=1S/C11H12BrNO/c1-8-7-9(4-5-10(8)12)13-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3
• InChIKey: UHABBHGGYQEDDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(4-bromo-3-methylphenyl)pyrrolidin-2-one
• Synonyms: 1-(4-bromo-3-methylphenyl)pyrrolidin-2-one

Database IDs

• MDL Number: MFCD09942748
• PubChem SID: 164320420
• PubChem CID: 11218998

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5841992
• LogD (pH = 7.4): 2.5841992
• Log P: 2.5841992
• Molar Refractivity: 59.5962 cm^3
• Polarizability: 22.712162 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 3.464

Product Information

• Purity: 95%