[2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate

C12H18N2O2 — CID 129158393

IUPAC[2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate
SMILESCC1(C)CCCC(C)(CN=C=O)C1OC#N
InChIInChI=1S/C12H18N2O2/c1-11(2)5-4-6-12(3,7-14-9-15)10(11)16-8-13/h10H,4-7H2,1-3H3
InChIKeyLZBIAHJDWGQAJY-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.40
Rot. Bonds3

About [2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate

[2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate (PubChem CID 129158393) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is [2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate.

Molecular Properties

Compound Name[2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate
PubChem CID129158393
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name[2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate
SMILESCC1(C)CCCC(C)(CN=C=O)C1OC#N
InChIInChI=1S/C12H18N2O2/c1-11(2)5-4-6-12(3,7-14-9-15)10(11)16-8-13/h10H,4-7H2,1-3H3
InChIKeyLZBIAHJDWGQAJY-UHFFFAOYSA-N
XLogP2.40
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.40
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 [2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate?
The IUPAC name of [2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate (CID 129158393) is [2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate.
What is the SMILES notation for [2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate?
The canonical SMILES for [2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate is CC1(C)CCCC(C)(CN=C=O)C1OC#N.
What is the InChIKey of [2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate?
The InChIKey is LZBIAHJDWGQAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-11(2)5-4-6-12(3,7-14-9-15)10(11)16-8-13/h10H,4-7H2,1-3H3.
What are the key properties of [2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate?
[2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate has a molecular weight of 222.29 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(isocyanatomethyl)-2,6,6-trimethylcyclohexyl] cyanate is sourced from PubChem (CID 129158393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).