cyclooctane triisocyanate

C11H16N3O3-3 — CID 23117290

IUPACcyclooctane triisocyanate
SMILESC1CCCCCCC1.[N-]=C=O.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C8H16.3CNO/c1-2-4-6-8-7-5-3-1;3*2-1-3/h1-8H2;;;/q;3*-1
InChIKeyUYXUCXHFJVVERX-UHFFFAOYSA-N
MW238.27 g/mol
LogP2.80
Rot. Bonds

About cyclooctane triisocyanate

cyclooctane triisocyanate (PubChem CID 23117290) has the molecular formula C11H16N3O3-3 and a molecular weight of 238.27 g/mol. Its IUPAC name is cyclooctane triisocyanate.

Molecular Properties

Compound Namecyclooctane triisocyanate
PubChem CID23117290
Molecular FormulaC11H16N3O3-3
Molecular Weight238.27 g/mol
Exact Mass238.12
IUPAC Namecyclooctane triisocyanate
SMILESC1CCCCCCC1.[N-]=C=O.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C8H16.3CNO/c1-2-4-6-8-7-5-3-1;3*2-1-3/h1-8H2;;;/q;3*-1
InChIKeyUYXUCXHFJVVERX-UHFFFAOYSA-N
XLogP2.80
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.27
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclooctane triisocyanate?
The IUPAC name of cyclooctane triisocyanate (CID 23117290) is cyclooctane triisocyanate.
What is the SMILES notation for cyclooctane triisocyanate?
The canonical SMILES for cyclooctane triisocyanate is C1CCCCCCC1.[N-]=C=O.[N-]=C=O.[N-]=C=O.
What is the InChIKey of cyclooctane triisocyanate?
The InChIKey is UYXUCXHFJVVERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16.3CNO/c1-2-4-6-8-7-5-3-1;3*2-1-3/h1-8H2;;;/q;3*-1.
What are the key properties of cyclooctane triisocyanate?
cyclooctane triisocyanate has a molecular weight of 238.27 g/mol, XLogP of 2.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclooctane triisocyanate is sourced from PubChem (CID 23117290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).