isocyanic acid;zirconium

C4H4N4O4Zr — CID 173007129

IUPACisocyanic acid;zirconium
SMILESN=C=O.N=C=O.N=C=O.N=C=O.[Zr]
InChIInChI=1S/4CHNO.Zr/c4*2-1-3;/h4*2H;
InChIKeyLFVCOVJCMKQKQV-UHFFFAOYSA-N
MW263.32 g/mol
LogP-0.40
Rot. Bonds

About isocyanic acid;zirconium

isocyanic acid;zirconium (PubChem CID 173007129) has the molecular formula C4H4N4O4Zr and a molecular weight of 263.32 g/mol. Its IUPAC name is isocyanic acid;zirconium.

Molecular Properties

Compound Nameisocyanic acid;zirconium
PubChem CID173007129
Molecular FormulaC4H4N4O4Zr
Molecular Weight263.32 g/mol
Exact Mass261.93
IUPAC Nameisocyanic acid;zirconium
SMILESN=C=O.N=C=O.N=C=O.N=C=O.[Zr]
InChIInChI=1S/4CHNO.Zr/c4*2-1-3;/h4*2H;
InChIKeyLFVCOVJCMKQKQV-UHFFFAOYSA-N
XLogP-0.40
TPSA163.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 5-0.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

isocyanic acid;trihydrochloride
CID 172863898
isocyanic acid;sulfane
CID 161242825
CID 87228309
CID 87228309
isocyanic acid;hydrate
CID 19755102
isocyanic acid;hydroiodide
CID 88505610
isocyanic acid;hydrofluoride
CID 175035145
isocyanic acid;nickel
CID 88815088
isocyanic acid;lanthanum
CID 160896504
isocyanic acid;methane
CID 173240059
isocyanic acid;hexahydrobromide
CID 172844137
hydrazine;isocyanic acid
CID 88746590
isocyanic acid;methane;hexahydrofluoride
CID 173057385

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;zirconium?
The IUPAC name of isocyanic acid;zirconium (CID 173007129) is isocyanic acid;zirconium.
What is the SMILES notation for isocyanic acid;zirconium?
The canonical SMILES for isocyanic acid;zirconium is N=C=O.N=C=O.N=C=O.N=C=O.[Zr].
What is the InChIKey of isocyanic acid;zirconium?
The InChIKey is LFVCOVJCMKQKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/4CHNO.Zr/c4*2-1-3;/h4*2H;.
What are the key properties of isocyanic acid;zirconium?
isocyanic acid;zirconium has a molecular weight of 263.32 g/mol, XLogP of -0.40, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;zirconium is sourced from PubChem (CID 173007129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).