4-isocyanatocyclohex-1-ene

• ChemBase ID: 117947
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: C(=NC1CC=CCC1)=O
• Canonical SMILES: O=C=NC1CCC=CC1
• InChI: InChI=1S/C7H9NO/c9-6-8-7-4-2-1-3-5-7/h1-2,7H,3-5H2
• InChIKey: YHTXKUQEAUWAPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isocyanatocyclohex-1-ene
• IUPAC Traditional name: 4-isocyanatocyclohex-1-ene
• Synonyms: 4-isocyanatocyclohex-1-ene; 4-isocyanatocyclohexene

Database IDs

• MDL Number: MFCD00050490
• PubChem SID: 162089426
• PubChem CID: 18522636

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3947294
• LogD (pH = 7.4): 1.3947294
• Log P: 1.3947294
• Molar Refractivity: 35.469 cm^3
• Polarizability: 13.1480875 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.551
• Hydrophobicity(logP): 2.093

Product Information

• Purity: 95%; 95+%