3-bromo-1-(2-methoxyphenyl)pyrrolidin-2-one

• ChemBase ID: 237293
• Molecular Formular: C11H12BrNO2
• Molecular Mass: 270.12248
• Monoisotopic Mass: 269.00514063
• SMILES: N1(C(=O)C(CC1)Br)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1N1CCC(C1=O)Br
• InChI: InChI=1S/C11H12BrNO2/c1-15-10-5-3-2-4-9(10)13-7-6-8(12)11(13)14/h2-5,8H,6-7H2,1H3
• InChIKey: WLECSZULVRGCDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16991883
• PubChem SID: 164293203
• PubChem CID: 18978774

CALCULATED PROPERTIES

• Acid pKa: 18.566051
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7405812
• LogD (pH = 7.4): 1.7405812
• Log P: 1.7405812
• Molar Refractivity: 60.8785 cm^3
• Polarizability: 23.441456 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.894

Product Information

• Purity: 95%