1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene

C10H10N2O2 — CID 87071707

IUPAC1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene
SMILESCC1=C(N=C=O)CC(C)(N=C=O)C=C1
InChIInChI=1S/C10H10N2O2/c1-8-3-4-10(2,12-7-14)5-9(8)11-6-13/h3-4H,5H2,1-2H3
InChIKeyISJRNDWDAFPUIM-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.65
Rot. Bonds2

About 1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene

1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene (PubChem CID 87071707) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene
PubChem CID87071707
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene
SMILESCC1=C(N=C=O)CC(C)(N=C=O)C=C1
InChIInChI=1S/C10H10N2O2/c1-8-3-4-10(2,12-7-14)5-9(8)11-6-13/h3-4H,5H2,1-2H3
InChIKeyISJRNDWDAFPUIM-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
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 1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene?
The IUPAC name of 1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene (CID 87071707) is 1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene.
What is the SMILES notation for 1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene?
The canonical SMILES for 1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene is CC1=C(N=C=O)CC(C)(N=C=O)C=C1.
What is the InChIKey of 1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene?
The InChIKey is ISJRNDWDAFPUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-8-3-4-10(2,12-7-14)5-9(8)11-6-13/h3-4H,5H2,1-2H3.
What are the key properties of 1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene?
1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene has a molecular weight of 190.20 g/mol, XLogP of 1.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diisocyanato-2,5-dimethylcyclohexa-1,3-diene is sourced from PubChem (CID 87071707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).