1-(5-bromo-2-methylphenyl)pyrrolidin-2-one

• ChemBase ID: 290519
• Molecular Formular: C11H12BrNO
• Molecular Mass: 254.12308
• Monoisotopic Mass: 253.01022601
• SMILES: O=C1N(c2cc(Br)ccc2C)CCC1
• Canonical SMILES: Brc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C11H12BrNO/c1-8-4-5-9(12)7-10(8)13-6-2-3-11(13)14/h4-5,7H,2-3,6H2,1H3
• InChIKey: NUOYZAJEWWZIMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-methylphenyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(5-bromo-2-methylphenyl)pyrrolidin-2-one
• Synonyms: 1-(5-Bromo-2-methylphenyl)pyrrolidin-2-one

Database IDs

• CAS Number: 1157775-71-7
• PubChem SID: 180676050
• PubChem CID: 43806232

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: 22.711565 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%