4-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile

• ChemBase ID: 252760
• Molecular Formular: C11H9BrN2O
• Molecular Mass: 265.10596
• Monoisotopic Mass: 263.98982492
• SMILES: N1(C(=O)C(CC1)Br)c1ccc(C#N)cc1
• Canonical SMILES: BrC1CCN(C1=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C11H9BrN2O/c12-10-5-6-14(11(10)15)9-3-1-8(7-13)2-4-9/h1-4,10H,5-6H2
• InChIKey: WPIZASJVDDJWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile
• Synonyms: 4-(3-bromo-2-oxopyrrolidin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD01940901
• PubChem SID: 164308670
• PubChem CID: 9860086

CALCULATED PROPERTIES

• Acid pKa: 18.611212
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7543486
• LogD (pH = 7.4): 1.7543486
• Log P: 1.7543486
• Molar Refractivity: 60.1369 cm^3
• Polarizability: 22.746431 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.733

Product Information

• Purity: 95%