7-bromooct-7-enenitrile

• ChemBase ID: 73673
• Molecular Formular: C8H12BrN
• Molecular Mass: 202.09158
• Monoisotopic Mass: 201.01531139
• SMILES: BrC(=C)CCCCCC#N
• Canonical SMILES: N#CCCCCCC(=C)Br
• InChI: InChI=1S/C8H12BrN/c1-8(9)6-4-2-3-5-7-10/h1-6H2
• InChIKey: RAOTZJOKEGDJAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromooct-7-enenitrile
• IUPAC Traditional name: 7-bromooct-7-enenitrile
• Synonyms: 7-Bromooct-7-enenitrile 97%

Database IDs

• MDL Number: MFCD07698613
• PubChem SID: 162038592
• PubChem CID: 24721698

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.699558
• LogD (pH = 7.4): 2.699558
• Log P: 2.699558
• Molar Refractivity: 46.9872 cm^3
• Polarizability: 17.768726 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true