1,3-diisocyanatocyclohexene

C8H8N2O2 — CID 57177892

IUPAC1,3-diisocyanatocyclohexene
SMILESO=C=NC1=CC(N=C=O)CCC1
InChIInChI=1S/C8H8N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h4,7H,1-3H2
InChIKeyYBCZVSYOEIKDKE-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.09
Rot. Bonds2

About 1,3-diisocyanatocyclohexene

1,3-diisocyanatocyclohexene (PubChem CID 57177892) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1,3-diisocyanatocyclohexene.

Molecular Properties

Compound Name1,3-diisocyanatocyclohexene
PubChem CID57177892
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name1,3-diisocyanatocyclohexene
SMILESO=C=NC1=CC(N=C=O)CCC1
InChIInChI=1S/C8H8N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h4,7H,1-3H2
InChIKeyYBCZVSYOEIKDKE-UHFFFAOYSA-N
XLogP1.09
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 ≤ 51.09
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-diisocyanatocyclohexene?
The IUPAC name of 1,3-diisocyanatocyclohexene (CID 57177892) is 1,3-diisocyanatocyclohexene.
What is the SMILES notation for 1,3-diisocyanatocyclohexene?
The canonical SMILES for 1,3-diisocyanatocyclohexene is O=C=NC1=CC(N=C=O)CCC1.
What is the InChIKey of 1,3-diisocyanatocyclohexene?
The InChIKey is YBCZVSYOEIKDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c11-5-9-7-2-1-3-8(4-7)10-6-12/h4,7H,1-3H2.
What are the key properties of 1,3-diisocyanatocyclohexene?
1,3-diisocyanatocyclohexene has a molecular weight of 164.16 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatocyclohexene is sourced from PubChem (CID 57177892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).