3,6-diisocyanato-4-methylcyclohexene

C9H10N2O2 — CID 56980296

IUPAC3,6-diisocyanato-4-methylcyclohexene
SMILESCC1CC(N=C=O)C=CC1N=C=O
InChIInChI=1S/C9H10N2O2/c1-7-4-8(10-5-12)2-3-9(7)11-6-13/h2-3,7-9H,4H2,1H3
InChIKeyQACCEIZWFPULSS-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.99
Rot. Bonds2

About 3,6-diisocyanato-4-methylcyclohexene

3,6-diisocyanato-4-methylcyclohexene (PubChem CID 56980296) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 3,6-diisocyanato-4-methylcyclohexene.

Molecular Properties

Compound Name3,6-diisocyanato-4-methylcyclohexene
PubChem CID56980296
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name3,6-diisocyanato-4-methylcyclohexene
SMILESCC1CC(N=C=O)C=CC1N=C=O
InChIInChI=1S/C9H10N2O2/c1-7-4-8(10-5-12)2-3-9(7)11-6-13/h2-3,7-9H,4H2,1H3
InChIKeyQACCEIZWFPULSS-UHFFFAOYSA-N
XLogP0.99
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.99
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 3,6-diisocyanato-4-methylcyclohexene?
The IUPAC name of 3,6-diisocyanato-4-methylcyclohexene (CID 56980296) is 3,6-diisocyanato-4-methylcyclohexene.
What is the SMILES notation for 3,6-diisocyanato-4-methylcyclohexene?
The canonical SMILES for 3,6-diisocyanato-4-methylcyclohexene is CC1CC(N=C=O)C=CC1N=C=O.
What is the InChIKey of 3,6-diisocyanato-4-methylcyclohexene?
The InChIKey is QACCEIZWFPULSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-7-4-8(10-5-12)2-3-9(7)11-6-13/h2-3,7-9H,4H2,1H3.
What are the key properties of 3,6-diisocyanato-4-methylcyclohexene?
3,6-diisocyanato-4-methylcyclohexene has a molecular weight of 178.19 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diisocyanato-4-methylcyclohexene is sourced from PubChem (CID 56980296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).