1-isocyano-4-phenylcyclohex-1-ene

• ChemBase ID: 798021
• Molecular Formular: C13H13N
• Molecular Mass: 183.24902
• Monoisotopic Mass: 183.10479942
• SMILES: c1(ccccc1)C1CC=C(CC1)[N+]#[C-]
• Canonical SMILES: [C-]#[N+]C1=CCC(CC1)c1ccccc1
• InChI: InChI=1S/C13H13N/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-6,9,12H,7-8,10H2
• InChIKey: MELZBCMFFALINW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isocyano-4-phenylcyclohex-1-ene
• IUPAC Traditional name: 1-isocyano-4-phenylcyclohex-1-ene
• Synonyms: (4-Isocyano-cyclohex-3-enyl)-benzene

Database IDs

• CAS Number: 128798-39-0

CALCULATED PROPERTIES

• Acid pKa: 16.659714
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.929428
• LogD (pH = 7.4): 0.929428
• Log P: 0.929428
• Molar Refractivity: 68.6628 cm^3
• Polarizability: 22.558075 Å^3
• Polar Surface Area: 4.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%