6-chlorohept-6-enenitrile

• ChemBase ID: 86454
• Molecular Formular: C7H10ClN
• Molecular Mass: 143.614
• Monoisotopic Mass: 143.05017701
• SMILES: ClC(=C)CCCCC#N
• Canonical SMILES: N#CCCCCC(=C)Cl
• InChI: InChI=1S/C7H10ClN/c1-7(8)5-3-2-4-6-9/h1-5H2
• InChIKey: OVPUOQKJMREELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chlorohept-6-enenitrile
• IUPAC Traditional name: 6-chlorohept-6-enenitrile
• Synonyms: 6-Chlorohept-6-enenitrile

Database IDs

• MDL Number: MFCD00671839
• PubChem SID: 162073570
• PubChem CID: 10419302

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0902812
• LogD (pH = 7.4): 2.0902812
• Log P: 2.0902812
• Molar Refractivity: 39.5682 cm^3
• Polarizability: 15.052666 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true