methyl 4-isocyanatocyclohexane-1-carboxylate

• ChemBase ID: 246570
• Molecular Formular: C9H13NO3
• Molecular Mass: 183.20442
• Monoisotopic Mass: 183.08954328
• SMILES: C(=NC1CCC(C(=O)OC)CC1)=O
• Canonical SMILES: O=C=NC1CCC(CC1)C(=O)OC
• InChI: InChI=1S/C9H13NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h7-8H,2-5H2,1H3
• InChIKey: RBJRMTCRJZVWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-isocyanatocyclohexane-1-carboxylate
• IUPAC Traditional name: methyl 4-isocyanatocyclohexane-1-carboxylate
• Synonyms: methyl 4-isocyanatocyclohexane-1-carboxylate

Database IDs

• PubChem SID: 164302480
• PubChem CID: 54257939

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1252896
• LogD (pH = 7.4): 1.1252896
• Log P: 1.1252896
• Molar Refractivity: 45.3614 cm^3
• Polarizability: 17.905838 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.436

Product Information

• Purity: 95%