1,3,5-triisocyanatocycloheptane

C10H11N3O3 — CID 23117291

IUPAC1,3,5-triisocyanatocycloheptane
SMILESO=C=NC1CCC(N=C=O)CC(N=C=O)C1
InChIInChI=1S/C10H11N3O3/c14-5-11-8-1-2-9(12-6-15)4-10(3-8)13-7-16/h8-10H,1-4H2
InChIKeyWUJNMHMGLMDESE-UHFFFAOYSA-N
MW221.22 g/mol
LogP0.67
Rot. Bonds3

About 1,3,5-triisocyanatocycloheptane

1,3,5-triisocyanatocycloheptane (PubChem CID 23117291) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 1,3,5-triisocyanatocycloheptane.

Molecular Properties

Compound Name1,3,5-triisocyanatocycloheptane
PubChem CID23117291
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name1,3,5-triisocyanatocycloheptane
SMILESO=C=NC1CCC(N=C=O)CC(N=C=O)C1
InChIInChI=1S/C10H11N3O3/c14-5-11-8-1-2-9(12-6-15)4-10(3-8)13-7-16/h8-10H,1-4H2
InChIKeyWUJNMHMGLMDESE-UHFFFAOYSA-N
XLogP0.67
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,3,5-triisocyanatocycloheptane?
The IUPAC name of 1,3,5-triisocyanatocycloheptane (CID 23117291) is 1,3,5-triisocyanatocycloheptane.
What is the SMILES notation for 1,3,5-triisocyanatocycloheptane?
The canonical SMILES for 1,3,5-triisocyanatocycloheptane is O=C=NC1CCC(N=C=O)CC(N=C=O)C1.
What is the InChIKey of 1,3,5-triisocyanatocycloheptane?
The InChIKey is WUJNMHMGLMDESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c14-5-11-8-1-2-9(12-6-15)4-10(3-8)13-7-16/h8-10H,1-4H2.
What are the key properties of 1,3,5-triisocyanatocycloheptane?
1,3,5-triisocyanatocycloheptane has a molecular weight of 221.22 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triisocyanatocycloheptane is sourced from PubChem (CID 23117291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).