3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene

C10H10N2O2 — CID 22218760

IUPAC3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene
SMILESCC1(N=C=O)C=CC(C)(N=C=O)C=C1
InChIInChI=1S/C10H10N2O2/c1-9(11-7-13)3-5-10(2,6-4-9)12-8-14/h3-6H,1-2H3
InChIKeyZPCGZSPPHCGDFK-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.30
Rot. Bonds2

About 3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene

3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene (PubChem CID 22218760) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene.

Molecular Properties

Compound Name3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene
PubChem CID22218760
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene
SMILESCC1(N=C=O)C=CC(C)(N=C=O)C=C1
InChIInChI=1S/C10H10N2O2/c1-9(11-7-13)3-5-10(2,6-4-9)12-8-14/h3-6H,1-2H3
InChIKeyZPCGZSPPHCGDFK-UHFFFAOYSA-N
XLogP1.30
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.30
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-3,6-dimethylcyclohexa-1,4-diene?
The IUPAC name of 3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene (CID 22218760) is 3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene.
What is the SMILES notation for 3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene?
The canonical SMILES for 3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene is CC1(N=C=O)C=CC(C)(N=C=O)C=C1.
What is the InChIKey of 3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene?
The InChIKey is ZPCGZSPPHCGDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-9(11-7-13)3-5-10(2,6-4-9)12-8-14/h3-6H,1-2H3.
What are the key properties of 3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene?
3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene has a molecular weight of 190.20 g/mol, XLogP of 1.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diisocyanato-3,6-dimethylcyclohexa-1,4-diene is sourced from PubChem (CID 22218760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).