2-isocyanatobicyclo[2.2.1]heptane

• ChemBase ID: 248950
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: C(=NC1C2CC(C1)CC2)=O
• Canonical SMILES: O=C=NC1CC2CC1CC2
• InChI: InChI=1S/C8H11NO/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2
• InChIKey: HQTBWWAAVGMMRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isocyanatobicyclo[2.2.1]heptane
• IUPAC Traditional name: 2-isocyanatobicyclo[2.2.1]heptane
• Synonyms: 2-isocyanatobicyclo[2.2.1]heptane

Database IDs

• MDL Number: MFCD14643229
• PubChem SID: 164304860
• PubChem CID: 12614301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5003483
• LogD (pH = 7.4): 1.5003483
• Log P: 1.5003483
• Molar Refractivity: 36.9694 cm^3
• Polarizability: 14.508253 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.852

Product Information

• Purity: 95%