4-(isocyanatomethyl)cyclohex-1-ene

• ChemBase ID: 241095
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: C(=NCC1CC=CCC1)=O
• Canonical SMILES: O=C=NCC1CCC=CC1
• InChI: InChI=1S/C8H11NO/c10-7-9-6-8-4-2-1-3-5-8/h1-2,8H,3-6H2
• InChIKey: YXECUWXYZZZJNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(isocyanatomethyl)cyclohex-1-ene
• IUPAC Traditional name: 4-(isocyanatomethyl)cyclohex-1-ene
• Synonyms: 4-(isocyanatomethyl)cyclohex-1-ene

Database IDs

• MDL Number: MFCD18269790
• PubChem SID: 164297005
• PubChem CID: 63109960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7097421
• LogD (pH = 7.4): 1.7097421
• Log P: 1.7097421
• Molar Refractivity: 40.1998 cm^3
• Polarizability: 14.9868 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.712

Product Information

• Purity: 95%