zirconium(4+) tetraisocyanate

C4N4O4Zr — CID 161118534

IUPACzirconium(4+) tetraisocyanate
SMILES[N-]=C=O.[N-]=C=O.[N-]=C=O.[N-]=C=O.[Zr+4]
InChIInChI=1S/4CNO.Zr/c4*2-1-3;/q4*-1;+4
InChIKeyXWYXOXBAMGAHQC-UHFFFAOYSA-N
MW259.29 g/mol
LogP-0.44
Rot. Bonds

About zirconium(4+) tetraisocyanate

zirconium(4+) tetraisocyanate (PubChem CID 161118534) has the molecular formula C4N4O4Zr and a molecular weight of 259.29 g/mol. Its IUPAC name is zirconium(4+) tetraisocyanate.

Molecular Properties

Compound Namezirconium(4+) tetraisocyanate
PubChem CID161118534
Molecular FormulaC4N4O4Zr
Molecular Weight259.29 g/mol
Exact Mass257.90
IUPAC Namezirconium(4+) tetraisocyanate
SMILES[N-]=C=O.[N-]=C=O.[N-]=C=O.[N-]=C=O.[Zr+4]
InChIInChI=1S/4CNO.Zr/c4*2-1-3;/q4*-1;+4
InChIKeyXWYXOXBAMGAHQC-UHFFFAOYSA-N
XLogP-0.44
TPSA157.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 5-0.44
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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Related Compounds

CID 18764448
CID 18764448
CID 159379523
CID 159379523
dicesium diisocyanate
CID 158783329
sulfane isocyanate
CID 23503952
azane isocyanate
CID 22114493
ruthenium(1+) isocyanate
CID 150299846
cerium(3+) triisocyanate
CID 141389401
sodium;dichloride;isocyanate
CID 18324615
iron(2+);nickel(2+);tetraisocyanate
CID 175341368
methane;phosphane;diisocyanate
CID 21425418
chromium(3+);iron(2+);pentaisocyanate
CID 175385630
hydrazine diisocyanate
CID 21493304

Frequently Asked Questions

What is the IUPAC name of zirconium(4+) tetraisocyanate?
The IUPAC name of zirconium(4+) tetraisocyanate (CID 161118534) is zirconium(4+) tetraisocyanate.
What is the SMILES notation for zirconium(4+) tetraisocyanate?
The canonical SMILES for zirconium(4+) tetraisocyanate is [N-]=C=O.[N-]=C=O.[N-]=C=O.[N-]=C=O.[Zr+4].
What is the InChIKey of zirconium(4+) tetraisocyanate?
The InChIKey is XWYXOXBAMGAHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/4CNO.Zr/c4*2-1-3;/q4*-1;+4.
What are the key properties of zirconium(4+) tetraisocyanate?
zirconium(4+) tetraisocyanate has a molecular weight of 259.29 g/mol, XLogP of -0.44, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for zirconium(4+) tetraisocyanate is sourced from PubChem (CID 161118534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).