3,3-diisocyanatocyclohexa-1,4-diene

C8H6N2O2 — CID 19763959

IUPAC3,3-diisocyanatocyclohexa-1,4-diene
SMILESO=C=NC1(N=C=O)C=CCC=C1
InChIInChI=1S/C8H6N2O2/c11-6-9-8(10-7-12)4-2-1-3-5-8/h2-5H,1H2
InChIKeyAOAVFDFXSMLIEY-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.87
Rot. Bonds2

About 3,3-diisocyanatocyclohexa-1,4-diene

3,3-diisocyanatocyclohexa-1,4-diene (PubChem CID 19763959) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 3,3-diisocyanatocyclohexa-1,4-diene.

Molecular Properties

Compound Name3,3-diisocyanatocyclohexa-1,4-diene
PubChem CID19763959
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name3,3-diisocyanatocyclohexa-1,4-diene
SMILESO=C=NC1(N=C=O)C=CCC=C1
InChIInChI=1S/C8H6N2O2/c11-6-9-8(10-7-12)4-2-1-3-5-8/h2-5H,1H2
InChIKeyAOAVFDFXSMLIEY-UHFFFAOYSA-N
XLogP0.87
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.87
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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Frequently Asked Questions

What is the IUPAC name of 3,3-diisocyanatocyclohexa-1,4-diene?
The IUPAC name of 3,3-diisocyanatocyclohexa-1,4-diene (CID 19763959) is 3,3-diisocyanatocyclohexa-1,4-diene.
What is the SMILES notation for 3,3-diisocyanatocyclohexa-1,4-diene?
The canonical SMILES for 3,3-diisocyanatocyclohexa-1,4-diene is O=C=NC1(N=C=O)C=CCC=C1.
What is the InChIKey of 3,3-diisocyanatocyclohexa-1,4-diene?
The InChIKey is AOAVFDFXSMLIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c11-6-9-8(10-7-12)4-2-1-3-5-8/h2-5H,1H2.
What are the key properties of 3,3-diisocyanatocyclohexa-1,4-diene?
3,3-diisocyanatocyclohexa-1,4-diene has a molecular weight of 162.15 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diisocyanatocyclohexa-1,4-diene is sourced from PubChem (CID 19763959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).