5-chlorohex-5-enenitrile

• ChemBase ID: 86444
• Molecular Formular: C6H8ClN
• Molecular Mass: 129.58742
• Monoisotopic Mass: 129.03452694
• SMILES: N#CCCCC(=C)Cl
• Canonical SMILES: N#CCCCC(=C)Cl
• InChI: InChI=1S/C6H8ClN/c1-6(7)4-2-3-5-8/h1-4H2
• InChIKey: BXEGNRGBDQVUTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chlorohex-5-enenitrile
• IUPAC Traditional name: 5-chlorohex-5-enenitrile
• Synonyms: 5-Chlorohex-5-enenitrile

Database IDs

• MDL Number: MFCD00671838
• PubChem SID: 162073560
• PubChem CID: 24721694

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6457126
• LogD (pH = 7.4): 1.6457126
• Log P: 1.6457126
• Molar Refractivity: 34.9672 cm^3
• Polarizability: 13.216868 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true