5-bromohex-5-enenitrile

• ChemBase ID: 86492
• Molecular Formular: C6H8BrN
• Molecular Mass: 174.03842
• Monoisotopic Mass: 172.98401126
• SMILES: N#CCCCC(=C)Br
• Canonical SMILES: N#CCCCC(=C)Br
• InChI: InChI=1S/C6H8BrN/c1-6(7)4-2-3-5-8/h1-4H2
• InChIKey: FUAOXCAUSRUFSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromohex-5-enenitrile
• IUPAC Traditional name: 5-bromohex-5-enenitrile
• Synonyms: 5-Bromohex-5-enenitrile

Database IDs

• MDL Number: MFCD00671842
• PubChem SID: 162073608
• PubChem CID: 10877626

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8104206
• LogD (pH = 7.4): 1.8104206
• Log P: 1.8104206
• Molar Refractivity: 37.7852 cm^3
• Polarizability: 14.150257 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true