1,4-diisocyanato-2,3-dimethylidenecyclohexane

C10H10N2O2 — CID 156699387

IUPAC1,4-diisocyanato-2,3-dimethylidenecyclohexane
SMILESC=C1C(=C)C(N=C=O)CCC1N=C=O
InChIInChI=1S/C10H10N2O2/c1-7-8(2)10(12-6-14)4-3-9(7)11-5-13/h9-10H,1-4H2
InChIKeyRRLGPOLFHUGRDI-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.30
Rot. Bonds2

About 1,4-diisocyanato-2,3-dimethylidenecyclohexane

1,4-diisocyanato-2,3-dimethylidenecyclohexane (PubChem CID 156699387) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 1,4-diisocyanato-2,3-dimethylidenecyclohexane.

Molecular Properties

Compound Name1,4-diisocyanato-2,3-dimethylidenecyclohexane
PubChem CID156699387
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name1,4-diisocyanato-2,3-dimethylidenecyclohexane
SMILESC=C1C(=C)C(N=C=O)CCC1N=C=O
InChIInChI=1S/C10H10N2O2/c1-7-8(2)10(12-6-14)4-3-9(7)11-5-13/h9-10H,1-4H2
InChIKeyRRLGPOLFHUGRDI-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'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diisocyanato-2,3-dimethylidenecyclohexane?
The IUPAC name of 1,4-diisocyanato-2,3-dimethylidenecyclohexane (CID 156699387) is 1,4-diisocyanato-2,3-dimethylidenecyclohexane.
What is the SMILES notation for 1,4-diisocyanato-2,3-dimethylidenecyclohexane?
The canonical SMILES for 1,4-diisocyanato-2,3-dimethylidenecyclohexane is C=C1C(=C)C(N=C=O)CCC1N=C=O.
What is the InChIKey of 1,4-diisocyanato-2,3-dimethylidenecyclohexane?
The InChIKey is RRLGPOLFHUGRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-7-8(2)10(12-6-14)4-3-9(7)11-5-13/h9-10H,1-4H2.
What are the key properties of 1,4-diisocyanato-2,3-dimethylidenecyclohexane?
1,4-diisocyanato-2,3-dimethylidenecyclohexane 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 1,4-diisocyanato-2,3-dimethylidenecyclohexane is sourced from PubChem (CID 156699387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).