nickel;2H-triazol-4-yl nitrate

C2H2N4NiO3 — CID 174841028

IUPACnickel;2H-triazol-4-yl nitrate
SMILESO=[N+]([O-])Oc1cn[nH]n1.[Ni]
InChIInChI=1S/C2H2N4O3.Ni/c7-6(8)9-2-1-3-5-4-2;/h1H,(H,3,4,5);
InChIKeyWZGVDJSZRVYYNC-UHFFFAOYSA-N
MW188.76 g/mol
LogP-0.63
Rot. Bonds2

About nickel;2H-triazol-4-yl nitrate

nickel;2H-triazol-4-yl nitrate (PubChem CID 174841028) has the molecular formula C2H2N4NiO3 and a molecular weight of 188.76 g/mol. Its IUPAC name is nickel;2H-triazol-4-yl nitrate.

Molecular Properties

Compound Namenickel;2H-triazol-4-yl nitrate
PubChem CID174841028
Molecular FormulaC2H2N4NiO3
Molecular Weight188.76 g/mol
Exact Mass187.95
IUPAC Namenickel;2H-triazol-4-yl nitrate
SMILESO=[N+]([O-])Oc1cn[nH]n1.[Ni]
InChIInChI=1S/C2H2N4O3.Ni/c7-6(8)9-2-1-3-5-4-2;/h1H,(H,3,4,5);
InChIKeyWZGVDJSZRVYYNC-UHFFFAOYSA-N
XLogP-0.63
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.76
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of nickel;2H-triazol-4-yl nitrate?
The IUPAC name of nickel;2H-triazol-4-yl nitrate (CID 174841028) is nickel;2H-triazol-4-yl nitrate.
What is the SMILES notation for nickel;2H-triazol-4-yl nitrate?
The canonical SMILES for nickel;2H-triazol-4-yl nitrate is O=[N+]([O-])Oc1cn[nH]n1.[Ni].
What is the InChIKey of nickel;2H-triazol-4-yl nitrate?
The InChIKey is WZGVDJSZRVYYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2N4O3.Ni/c7-6(8)9-2-1-3-5-4-2;/h1H,(H,3,4,5);.
What are the key properties of nickel;2H-triazol-4-yl nitrate?
nickel;2H-triazol-4-yl nitrate has a molecular weight of 188.76 g/mol, XLogP of -0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nickel;2H-triazol-4-yl nitrate is sourced from PubChem (CID 174841028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).