[3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate

C10H14N2O2 — CID 89424338

IUPAC[3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate
SMILESCC1(CN=C=O)CCCC(OC#N)C1
InChIInChI=1S/C10H14N2O2/c1-10(6-12-8-13)4-2-3-9(5-10)14-7-11/h9H,2-6H2,1H3
InChIKeyXHIAIJYSAZFPHU-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.77
Rot. Bonds3

About [3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate

[3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate (PubChem CID 89424338) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is [3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate.

Molecular Properties

Compound Name[3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate
PubChem CID89424338
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name[3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate
SMILESCC1(CN=C=O)CCCC(OC#N)C1
InChIInChI=1S/C10H14N2O2/c1-10(6-12-8-13)4-2-3-9(5-10)14-7-11/h9H,2-6H2,1H3
InChIKeyXHIAIJYSAZFPHU-UHFFFAOYSA-N
XLogP1.77
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.77
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 [3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate?
The IUPAC name of [3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate (CID 89424338) is [3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate.
What is the SMILES notation for [3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate?
The canonical SMILES for [3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate is CC1(CN=C=O)CCCC(OC#N)C1.
What is the InChIKey of [3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate?
The InChIKey is XHIAIJYSAZFPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-10(6-12-8-13)4-2-3-9(5-10)14-7-11/h9H,2-6H2,1H3.
What are the key properties of [3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate?
[3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate has a molecular weight of 194.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(isocyanatomethyl)-3-methylcyclohexyl] cyanate is sourced from PubChem (CID 89424338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).