6,7-diisocyanatotricyclo[5.4.0.02,9]undecane

C13H16N2O2 — CID 91420903

IUPAC6,7-diisocyanatotricyclo[5.4.0.02,9]undecane
SMILESO=C=NC1CCCC2C3CCC2C1(N=C=O)C3
InChIInChI=1S/C13H16N2O2/c16-7-14-12-3-1-2-10-9-4-5-11(10)13(12,6-9)15-8-17/h9-12H,1-6H2
InChIKeyDOTXKVOYHDZDTH-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.00
Rot. Bonds2

About 6,7-diisocyanatotricyclo[5.4.0.02,9]undecane

6,7-diisocyanatotricyclo[5.4.0.02,9]undecane (PubChem CID 91420903) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6,7-diisocyanatotricyclo[5.4.0.02,9]undecane.

Molecular Properties

Compound Name6,7-diisocyanatotricyclo[5.4.0.02,9]undecane
PubChem CID91420903
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6,7-diisocyanatotricyclo[5.4.0.02,9]undecane
SMILESO=C=NC1CCCC2C3CCC2C1(N=C=O)C3
InChIInChI=1S/C13H16N2O2/c16-7-14-12-3-1-2-10-9-4-5-11(10)13(12,6-9)15-8-17/h9-12H,1-6H2
InChIKeyDOTXKVOYHDZDTH-UHFFFAOYSA-N
XLogP2.00
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.00
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 6,7-diisocyanatotricyclo[5.4.0.02,9]undecane?
The IUPAC name of 6,7-diisocyanatotricyclo[5.4.0.02,9]undecane (CID 91420903) is 6,7-diisocyanatotricyclo[5.4.0.02,9]undecane.
What is the SMILES notation for 6,7-diisocyanatotricyclo[5.4.0.02,9]undecane?
The canonical SMILES for 6,7-diisocyanatotricyclo[5.4.0.02,9]undecane is O=C=NC1CCCC2C3CCC2C1(N=C=O)C3.
What is the InChIKey of 6,7-diisocyanatotricyclo[5.4.0.02,9]undecane?
The InChIKey is DOTXKVOYHDZDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-7-14-12-3-1-2-10-9-4-5-11(10)13(12,6-9)15-8-17/h9-12H,1-6H2.
What are the key properties of 6,7-diisocyanatotricyclo[5.4.0.02,9]undecane?
6,7-diisocyanatotricyclo[5.4.0.02,9]undecane has a molecular weight of 232.28 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diisocyanatotricyclo[5.4.0.02,9]undecane is sourced from PubChem (CID 91420903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).