1,3-diisocyanatocyclohexane

C8H10N2O2 — CID 14598536

IUPAC1,3-diisocyanatocyclohexane
SMILESO=C=NC1CCCC(N=C=O)C1
InChIInChI=1S/C8H10N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h7-8H,1-4H2
InChIKeyGNQKHBSIBXSFFD-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.97
Rot. Bonds2

About 1,3-diisocyanatocyclohexane

1,3-diisocyanatocyclohexane (PubChem CID 14598536) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 1,3-diisocyanatocyclohexane.

Molecular Properties

Compound Name1,3-diisocyanatocyclohexane
PubChem CID14598536
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name1,3-diisocyanatocyclohexane
SMILESO=C=NC1CCCC(N=C=O)C1
InChIInChI=1S/C8H10N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h7-8H,1-4H2
InChIKeyGNQKHBSIBXSFFD-UHFFFAOYSA-N
XLogP0.97
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.97
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 1,3-diisocyanatocyclohexane?
The IUPAC name of 1,3-diisocyanatocyclohexane (CID 14598536) is 1,3-diisocyanatocyclohexane.
What is the SMILES notation for 1,3-diisocyanatocyclohexane?
The canonical SMILES for 1,3-diisocyanatocyclohexane is O=C=NC1CCCC(N=C=O)C1.
What is the InChIKey of 1,3-diisocyanatocyclohexane?
The InChIKey is GNQKHBSIBXSFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h7-8H,1-4H2.
What are the key properties of 1,3-diisocyanatocyclohexane?
1,3-diisocyanatocyclohexane has a molecular weight of 166.18 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatocyclohexane is sourced from PubChem (CID 14598536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).