1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane

C13H20N2O2 — CID 21323851

IUPAC1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(CN=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C13H20N2O2/c1-12(2)4-11(6-14-9-16)5-13(3,7-12)8-15-10-17/h11H,4-8H2,1-3H3
InChIKeyJSQXPOMJGAJLIP-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.49
Rot. Bonds4

About 1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane

1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane (PubChem CID 21323851) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane.

Molecular Properties

Compound Name1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane
PubChem CID21323851
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane
SMILESCC1(C)CC(CN=C=O)CC(C)(CN=C=O)C1
InChIInChI=1S/C13H20N2O2/c1-12(2)4-11(6-14-9-16)5-13(3,7-12)8-15-10-17/h11H,4-8H2,1-3H3
InChIKeyJSQXPOMJGAJLIP-UHFFFAOYSA-N
XLogP2.49
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.49
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 1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The IUPAC name of 1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane (CID 21323851) is 1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane.
What is the SMILES notation for 1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The canonical SMILES for 1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane is CC1(C)CC(CN=C=O)CC(C)(CN=C=O)C1.
What is the InChIKey of 1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
The InChIKey is JSQXPOMJGAJLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-12(2)4-11(6-14-9-16)5-13(3,7-12)8-15-10-17/h11H,4-8H2,1-3H3.
What are the key properties of 1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane?
1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane has a molecular weight of 236.31 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(isocyanatomethyl)-1,3,3-trimethylcyclohexane is sourced from PubChem (CID 21323851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).