2-(2-bromoprop-2-en-1-yl)benzonitrile

• ChemBase ID: 73848
• Molecular Formular: C10H8BrN
• Molecular Mass: 222.08122
• Monoisotopic Mass: 220.98401126
• SMILES: BrC(=C)Cc1c(cccc1)C#N
• Canonical SMILES: N#Cc1ccccc1CC(=C)Br
• InChI: InChI=1S/C10H8BrN/c1-8(11)6-9-4-2-3-5-10(9)7-12/h2-5H,1,6H2
• InChIKey: KDHATUAMZYUBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoprop-2-en-1-yl)benzonitrile
• IUPAC Traditional name: 2-(2-bromoprop-2-en-1-yl)benzonitrile
• Synonyms: 2-Bromo-3-(2-cyanophenyl)prop-1-ene; 2-(2-Bromoallyl)benzonitrile

Database IDs

• MDL Number: MFCD00671915
• PubChem SID: 162038767
• PubChem CID: 24721752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1734762
• LogD (pH = 7.4): 3.1734762
• Log P: 3.1734762
• Molar Refractivity: 53.7551 cm^3
• Polarizability: 20.082518 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true