1,1-diisocyanato-2,2,4-trimethylcyclohexane

C11H16N2O2 — CID 87494925

IUPAC1,1-diisocyanato-2,2,4-trimethylcyclohexane
SMILESCC1CCC(N=C=O)(N=C=O)C(C)(C)C1
InChIInChI=1S/C11H16N2O2/c1-9-4-5-11(12-7-14,13-8-15)10(2,3)6-9/h9H,4-6H2,1-3H3
InChIKeyPCEHUMUPUWKFLJ-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.20
Rot. Bonds2

About 1,1-diisocyanato-2,2,4-trimethylcyclohexane

1,1-diisocyanato-2,2,4-trimethylcyclohexane (PubChem CID 87494925) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 1,1-diisocyanato-2,2,4-trimethylcyclohexane.

Molecular Properties

Compound Name1,1-diisocyanato-2,2,4-trimethylcyclohexane
PubChem CID87494925
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name1,1-diisocyanato-2,2,4-trimethylcyclohexane
SMILESCC1CCC(N=C=O)(N=C=O)C(C)(C)C1
InChIInChI=1S/C11H16N2O2/c1-9-4-5-11(12-7-14,13-8-15)10(2,3)6-9/h9H,4-6H2,1-3H3
InChIKeyPCEHUMUPUWKFLJ-UHFFFAOYSA-N
XLogP2.20
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 1,1-diisocyanato-2,2,4-trimethylcyclohexane?
The IUPAC name of 1,1-diisocyanato-2,2,4-trimethylcyclohexane (CID 87494925) is 1,1-diisocyanato-2,2,4-trimethylcyclohexane.
What is the SMILES notation for 1,1-diisocyanato-2,2,4-trimethylcyclohexane?
The canonical SMILES for 1,1-diisocyanato-2,2,4-trimethylcyclohexane is CC1CCC(N=C=O)(N=C=O)C(C)(C)C1.
What is the InChIKey of 1,1-diisocyanato-2,2,4-trimethylcyclohexane?
The InChIKey is PCEHUMUPUWKFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-9-4-5-11(12-7-14,13-8-15)10(2,3)6-9/h9H,4-6H2,1-3H3.
What are the key properties of 1,1-diisocyanato-2,2,4-trimethylcyclohexane?
1,1-diisocyanato-2,2,4-trimethylcyclohexane has a molecular weight of 208.26 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diisocyanato-2,2,4-trimethylcyclohexane is sourced from PubChem (CID 87494925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).