2,5-diisocyanatobicyclo[2.2.1]heptane

C9H10N2O2 — CID 22728339

IUPAC2,5-diisocyanatobicyclo[2.2.1]heptane
SMILESO=C=NC1CC2CC1CC2N=C=O
InChIInChI=1S/C9H10N2O2/c12-4-10-8-2-6-1-7(8)3-9(6)11-5-13/h6-9H,1-3H2
InChIKeyFILBUKOJCHLSEU-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.83
Rot. Bonds2

About 2,5-diisocyanatobicyclo[2.2.1]heptane

2,5-diisocyanatobicyclo[2.2.1]heptane (PubChem CID 22728339) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2,5-diisocyanatobicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,5-diisocyanatobicyclo[2.2.1]heptane
PubChem CID22728339
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name2,5-diisocyanatobicyclo[2.2.1]heptane
SMILESO=C=NC1CC2CC1CC2N=C=O
InChIInChI=1S/C9H10N2O2/c12-4-10-8-2-6-1-7(8)3-9(6)11-5-13/h6-9H,1-3H2
InChIKeyFILBUKOJCHLSEU-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
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 2,5-diisocyanatobicyclo[2.2.1]heptane?
The IUPAC name of 2,5-diisocyanatobicyclo[2.2.1]heptane (CID 22728339) is 2,5-diisocyanatobicyclo[2.2.1]heptane.
What is the SMILES notation for 2,5-diisocyanatobicyclo[2.2.1]heptane?
The canonical SMILES for 2,5-diisocyanatobicyclo[2.2.1]heptane is O=C=NC1CC2CC1CC2N=C=O.
What is the InChIKey of 2,5-diisocyanatobicyclo[2.2.1]heptane?
The InChIKey is FILBUKOJCHLSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c12-4-10-8-2-6-1-7(8)3-9(6)11-5-13/h6-9H,1-3H2.
What are the key properties of 2,5-diisocyanatobicyclo[2.2.1]heptane?
2,5-diisocyanatobicyclo[2.2.1]heptane has a molecular weight of 178.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diisocyanatobicyclo[2.2.1]heptane is sourced from PubChem (CID 22728339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).