3,5-diisocyanato-4,6-dimethylidenecyclohexene

C10H8N2O2 — CID 22561468

IUPAC3,5-diisocyanato-4,6-dimethylidenecyclohexene
SMILESC=C1C=CC(N=C=O)C(=C)C1N=C=O
InChIInChI=1S/C10H8N2O2/c1-7-3-4-9(11-5-13)8(2)10(7)12-6-14/h3-4,9-10H,1-2H2
InChIKeyQBDZMUWOFDAAAQ-UHFFFAOYSA-N
MW188.19 g/mol
LogP1.08
Rot. Bonds2

About 3,5-diisocyanato-4,6-dimethylidenecyclohexene

3,5-diisocyanato-4,6-dimethylidenecyclohexene (PubChem CID 22561468) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is 3,5-diisocyanato-4,6-dimethylidenecyclohexene.

Molecular Properties

Compound Name3,5-diisocyanato-4,6-dimethylidenecyclohexene
PubChem CID22561468
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name3,5-diisocyanato-4,6-dimethylidenecyclohexene
SMILESC=C1C=CC(N=C=O)C(=C)C1N=C=O
InChIInChI=1S/C10H8N2O2/c1-7-3-4-9(11-5-13)8(2)10(7)12-6-14/h3-4,9-10H,1-2H2
InChIKeyQBDZMUWOFDAAAQ-UHFFFAOYSA-N
XLogP1.08
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.08
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 3,5-diisocyanato-4,6-dimethylidenecyclohexene?
The IUPAC name of 3,5-diisocyanato-4,6-dimethylidenecyclohexene (CID 22561468) is 3,5-diisocyanato-4,6-dimethylidenecyclohexene.
What is the SMILES notation for 3,5-diisocyanato-4,6-dimethylidenecyclohexene?
The canonical SMILES for 3,5-diisocyanato-4,6-dimethylidenecyclohexene is C=C1C=CC(N=C=O)C(=C)C1N=C=O.
What is the InChIKey of 3,5-diisocyanato-4,6-dimethylidenecyclohexene?
The InChIKey is QBDZMUWOFDAAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O2/c1-7-3-4-9(11-5-13)8(2)10(7)12-6-14/h3-4,9-10H,1-2H2.
What are the key properties of 3,5-diisocyanato-4,6-dimethylidenecyclohexene?
3,5-diisocyanato-4,6-dimethylidenecyclohexene has a molecular weight of 188.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diisocyanato-4,6-dimethylidenecyclohexene is sourced from PubChem (CID 22561468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).