3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene

C11H12N2O2 — CID 23350175

IUPAC3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene
SMILESCC1=CC(N=C=O)=CC(C)C1(C)N=C=O
InChIInChI=1S/C11H12N2O2/c1-8-4-10(12-6-14)5-9(2)11(8,3)13-7-15/h4-5,8H,1-3H3
InChIKeyLJDKMNRVYMKWJZ-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.90
Rot. Bonds2

About 3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene

3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene (PubChem CID 23350175) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene
PubChem CID23350175
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene
SMILESCC1=CC(N=C=O)=CC(C)C1(C)N=C=O
InChIInChI=1S/C11H12N2O2/c1-8-4-10(12-6-14)5-9(2)11(8,3)13-7-15/h4-5,8H,1-3H3
InChIKeyLJDKMNRVYMKWJZ-UHFFFAOYSA-N
XLogP1.90
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.90
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 3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene?
The IUPAC name of 3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene (CID 23350175) is 3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene.
What is the SMILES notation for 3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene?
The canonical SMILES for 3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene is CC1=CC(N=C=O)=CC(C)C1(C)N=C=O.
What is the InChIKey of 3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene?
The InChIKey is LJDKMNRVYMKWJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-8-4-10(12-6-14)5-9(2)11(8,3)13-7-15/h4-5,8H,1-3H3.
What are the key properties of 3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene?
3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene has a molecular weight of 204.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diisocyanato-1,5,6-trimethylcyclohexa-1,3-diene is sourced from PubChem (CID 23350175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).