7-chlorooct-7-enenitrile

• ChemBase ID: 86465
• Molecular Formular: C8H12ClN
• Molecular Mass: 157.64058
• Monoisotopic Mass: 157.06582707
• SMILES: ClC(=C)CCCCCC#N
• Canonical SMILES: N#CCCCCCC(=C)Cl
• InChI: InChI=1S/C8H12ClN/c1-8(9)6-4-2-3-5-7-10/h1-6H2
• InChIKey: OQJHREHFIMNOTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chlorooct-7-enenitrile
• IUPAC Traditional name: 7-chlorooct-7-enenitrile
• Synonyms: 7-Chlorooct-7-enenitrile

Database IDs

• MDL Number: MFCD07698612
• PubChem SID: 162073581
• PubChem CID: 24721695

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.53485
• LogD (pH = 7.4): 2.53485
• Log P: 2.53485
• Molar Refractivity: 44.1692 cm^3
• Polarizability: 16.890608 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true