2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene

C10H8N2O2 — CID 175134482

IUPAC2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene
SMILESC=CC1=CCC(N=C=O)(N=C=O)C=C1
InChIInChI=1S/C10H8N2O2/c1-2-9-3-5-10(6-4-9,11-7-13)12-8-14/h2-5H,1,6H2
InChIKeyCXAXSFHTMHMLKX-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.43
Rot. Bonds3

About 2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene

2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene (PubChem CID 175134482) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene.

Molecular Properties

Compound Name2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene
PubChem CID175134482
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene
SMILESC=CC1=CCC(N=C=O)(N=C=O)C=C1
InChIInChI=1S/C10H8N2O2/c1-2-9-3-5-10(6-4-9,11-7-13)12-8-14/h2-5H,1,6H2
InChIKeyCXAXSFHTMHMLKX-UHFFFAOYSA-N
XLogP1.43
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.43
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 2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene?
The IUPAC name of 2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene (CID 175134482) is 2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene.
What is the SMILES notation for 2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene?
The canonical SMILES for 2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene is C=CC1=CCC(N=C=O)(N=C=O)C=C1.
What is the InChIKey of 2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene?
The InChIKey is CXAXSFHTMHMLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-2-9-3-5-10(6-4-9,11-7-13)12-8-14/h2-5H,1,6H2.
What are the key properties of 2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene?
2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene has a molecular weight of 188.19 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-5,5-diisocyanatocyclohexa-1,3-diene is sourced from PubChem (CID 175134482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).