tetrakis(1H-imidazole);nickel(2+);dinitrate

C12H16N10NiO6 — CID 139071098

IUPACtetrakis(1H-imidazole);nickel(2+);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/4C3H4N2.2NO3.Ni/c4*1-2-5-3-4-1;2*2-1(3)4;/h4*1-3H,(H,4,5);;;/q;;;;2*-1;+2
InChIKeyGXDMFAGIGWMWSX-UHFFFAOYSA-N
MW455.02 g/mol
LogP1.16
Rot. Bonds

About tetrakis(1H-imidazole);nickel(2+);dinitrate

tetrakis(1H-imidazole);nickel(2+);dinitrate (PubChem CID 139071098) has the molecular formula C12H16N10NiO6 and a molecular weight of 455.02 g/mol. Its IUPAC name is tetrakis(1H-imidazole);nickel(2+);dinitrate.

Molecular Properties

Compound Nametetrakis(1H-imidazole);nickel(2+);dinitrate
PubChem CID139071098
Molecular FormulaC12H16N10NiO6
Molecular Weight455.02 g/mol
Exact Mass454.06
IUPAC Nametetrakis(1H-imidazole);nickel(2+);dinitrate
SMILESO=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/4C3H4N2.2NO3.Ni/c4*1-2-5-3-4-1;2*2-1(3)4;/h4*1-3H,(H,4,5);;;/q;;;;2*-1;+2
InChIKeyGXDMFAGIGWMWSX-UHFFFAOYSA-N
XLogP1.16
TPSA247.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.02
LogP ≤ 51.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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 tetrakis(1H-imidazole);nickel(2+);dinitrate?
The IUPAC name of tetrakis(1H-imidazole);nickel(2+);dinitrate (CID 139071098) is tetrakis(1H-imidazole);nickel(2+);dinitrate.
What is the SMILES notation for tetrakis(1H-imidazole);nickel(2+);dinitrate?
The canonical SMILES for tetrakis(1H-imidazole);nickel(2+);dinitrate is O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ni+2].c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of tetrakis(1H-imidazole);nickel(2+);dinitrate?
The InChIKey is GXDMFAGIGWMWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/4C3H4N2.2NO3.Ni/c4*1-2-5-3-4-1;2*2-1(3)4;/h4*1-3H,(H,4,5);;;/q;;;;2*-1;+2.
What are the key properties of tetrakis(1H-imidazole);nickel(2+);dinitrate?
tetrakis(1H-imidazole);nickel(2+);dinitrate has a molecular weight of 455.02 g/mol, XLogP of 1.16, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1H-imidazole);nickel(2+);dinitrate is sourced from PubChem (CID 139071098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).