[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate

C15H22N2O2 — CID 20806733

IUPAC[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate
SMILESN#COC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2/c16-10-19-15-7-3-13(4-8-15)9-12-1-5-14(6-2-12)17-11-18/h12-15H,1-9H2
InChIKeyFMNZJDREJSOUGQ-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.33
Rot. Bonds4

About [4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate

[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate (PubChem CID 20806733) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is [4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate.

Molecular Properties

Compound Name[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate
PubChem CID20806733
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate
SMILESN#COC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2/c16-10-19-15-7-3-13(4-8-15)9-12-1-5-14(6-2-12)17-11-18/h12-15H,1-9H2
InChIKeyFMNZJDREJSOUGQ-UHFFFAOYSA-N
XLogP3.33
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate?
The IUPAC name of [4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate (CID 20806733) is [4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate.
What is the SMILES notation for [4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate?
The canonical SMILES for [4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate is N#COC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of [4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate?
The InChIKey is FMNZJDREJSOUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c16-10-19-15-7-3-13(4-8-15)9-12-1-5-14(6-2-12)17-11-18/h12-15H,1-9H2.
What are the key properties of [4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate?
[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate has a molecular weight of 262.35 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl] cyanate is sourced from PubChem (CID 20806733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).