3,4-diisocyanatocyclohexene

C8H8N2O2 — CID 154545663

IUPAC3,4-diisocyanatocyclohexene
SMILESO=C=NC1C=CCCC1N=C=O
InChIInChI=1S/C8H8N2O2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h1,3,7-8H,2,4H2
InChIKeyWNVGKHPAEWGREM-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.75
Rot. Bonds2

About 3,4-diisocyanatocyclohexene

3,4-diisocyanatocyclohexene (PubChem CID 154545663) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3,4-diisocyanatocyclohexene.

Molecular Properties

Compound Name3,4-diisocyanatocyclohexene
PubChem CID154545663
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name3,4-diisocyanatocyclohexene
SMILESO=C=NC1C=CCCC1N=C=O
InChIInChI=1S/C8H8N2O2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h1,3,7-8H,2,4H2
InChIKeyWNVGKHPAEWGREM-UHFFFAOYSA-N
XLogP0.75
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.75
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Isocyanatocyclohex-1-ene
CID 18522636
(4R,5R)-4,5-diisocyanatocyclohexene
CID 66561056
4,5-Diisocyanatocyclohexene
CID 12382355
3-Isocyanatocyclohept-1-ene
CID 14556507
3-Isocyanatocyclohexene
CID 14556508
3,4-Diisocyanatohept-1-ene
CID 18755112
1,4-Diisocyanatocyclohexene
CID 18790824
1-(1,2-Diisocyanatoethyl)cyclopenta-1,3-diene
CID 21694686
3,5-Diisocyanato-4,6-dimethylidenecyclohexene
CID 22561468
3,6-Diisocyanato-4-methylcyclohexene
CID 56980296
1,5-Diisocyanatocyclohexene
CID 57078744
1,3-Diisocyanatocyclohexene
CID 57177892

Frequently Asked Questions

What is the IUPAC name of 3,4-diisocyanatocyclohexene?
The IUPAC name of 3,4-diisocyanatocyclohexene (CID 154545663) is 3,4-diisocyanatocyclohexene.
What is the SMILES notation for 3,4-diisocyanatocyclohexene?
The canonical SMILES for 3,4-diisocyanatocyclohexene is O=C=NC1C=CCCC1N=C=O.
What is the InChIKey of 3,4-diisocyanatocyclohexene?
The InChIKey is WNVGKHPAEWGREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c11-5-9-7-3-1-2-4-8(7)10-6-12/h1,3,7-8H,2,4H2.
What are the key properties of 3,4-diisocyanatocyclohexene?
3,4-diisocyanatocyclohexene has a molecular weight of 164.16 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diisocyanatocyclohexene is sourced from PubChem (CID 154545663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).