[4-(isocyanatomethyl)cyclohexyl]methyl cyanate

C10H14N2O2 — CID 89212177

IUPAC[4-(isocyanatomethyl)cyclohexyl]methyl cyanate
SMILESN#COCC1CCC(CN=C=O)CC1
InChIInChI=1S/C10H14N2O2/c11-7-14-6-10-3-1-9(2-4-10)5-12-8-13/h9-10H,1-6H2
InChIKeyROIFSANWNTUNGO-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.63
Rot. Bonds4

About [4-(isocyanatomethyl)cyclohexyl]methyl cyanate

[4-(isocyanatomethyl)cyclohexyl]methyl cyanate (PubChem CID 89212177) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is [4-(isocyanatomethyl)cyclohexyl]methyl cyanate.

Molecular Properties

Compound Name[4-(isocyanatomethyl)cyclohexyl]methyl cyanate
PubChem CID89212177
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name[4-(isocyanatomethyl)cyclohexyl]methyl cyanate
SMILESN#COCC1CCC(CN=C=O)CC1
InChIInChI=1S/C10H14N2O2/c11-7-14-6-10-3-1-9(2-4-10)5-12-8-13/h9-10H,1-6H2
InChIKeyROIFSANWNTUNGO-UHFFFAOYSA-N
XLogP1.63
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.63
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-(isocyanatomethyl)cyclohexyl]methyl cyanate?
The IUPAC name of [4-(isocyanatomethyl)cyclohexyl]methyl cyanate (CID 89212177) is [4-(isocyanatomethyl)cyclohexyl]methyl cyanate.
What is the SMILES notation for [4-(isocyanatomethyl)cyclohexyl]methyl cyanate?
The canonical SMILES for [4-(isocyanatomethyl)cyclohexyl]methyl cyanate is N#COCC1CCC(CN=C=O)CC1.
What is the InChIKey of [4-(isocyanatomethyl)cyclohexyl]methyl cyanate?
The InChIKey is ROIFSANWNTUNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c11-7-14-6-10-3-1-9(2-4-10)5-12-8-13/h9-10H,1-6H2.
What are the key properties of [4-(isocyanatomethyl)cyclohexyl]methyl cyanate?
[4-(isocyanatomethyl)cyclohexyl]methyl cyanate has a molecular weight of 194.23 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(isocyanatomethyl)cyclohexyl]methyl cyanate is sourced from PubChem (CID 89212177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).