bis(1H-imidazole);nickel(2+);oxalate

C8H8N4NiO4 — CID 159626799

IUPACbis(1H-imidazole);nickel(2+);oxalate
SMILESO=C([O-])C(=O)[O-].[Ni+2].c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/2C3H4N2.C2H2O4.Ni/c2*1-2-5-3-4-1;3-1(4)2(5)6;/h2*1-3H,(H,4,5);(H,3,4)(H,5,6);/q;;;+2/p-2
InChIKeyMOPFFHMPJXVSKE-UHFFFAOYSA-L
MW282.87 g/mol
LogP-2.70
Rot. Bonds

About bis(1H-imidazole);nickel(2+);oxalate

bis(1H-imidazole);nickel(2+);oxalate (PubChem CID 159626799) has the molecular formula C8H8N4NiO4 and a molecular weight of 282.87 g/mol. Its IUPAC name is bis(1H-imidazole);nickel(2+);oxalate.

Molecular Properties

Compound Namebis(1H-imidazole);nickel(2+);oxalate
PubChem CID159626799
Molecular FormulaC8H8N4NiO4
Molecular Weight282.87 g/mol
Exact Mass281.99
IUPAC Namebis(1H-imidazole);nickel(2+);oxalate
SMILESO=C([O-])C(=O)[O-].[Ni+2].c1c[nH]cn1.c1c[nH]cn1
InChIInChI=1S/2C3H4N2.C2H2O4.Ni/c2*1-2-5-3-4-1;3-1(4)2(5)6;/h2*1-3H,(H,4,5);(H,3,4)(H,5,6);/q;;;+2/p-2
InChIKeyMOPFFHMPJXVSKE-UHFFFAOYSA-L
XLogP-2.70
TPSA137.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.87
LogP ≤ 5-2.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(1H-imidazole);nickel(2+);oxalate?
The IUPAC name of bis(1H-imidazole);nickel(2+);oxalate (CID 159626799) is bis(1H-imidazole);nickel(2+);oxalate.
What is the SMILES notation for bis(1H-imidazole);nickel(2+);oxalate?
The canonical SMILES for bis(1H-imidazole);nickel(2+);oxalate is O=C([O-])C(=O)[O-].[Ni+2].c1c[nH]cn1.c1c[nH]cn1.
What is the InChIKey of bis(1H-imidazole);nickel(2+);oxalate?
The InChIKey is MOPFFHMPJXVSKE-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H4N2.C2H2O4.Ni/c2*1-2-5-3-4-1;3-1(4)2(5)6;/h2*1-3H,(H,4,5);(H,3,4)(H,5,6);/q;;;+2/p-2.
What are the key properties of bis(1H-imidazole);nickel(2+);oxalate?
bis(1H-imidazole);nickel(2+);oxalate has a molecular weight of 282.87 g/mol, XLogP of -2.70, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1H-imidazole);nickel(2+);oxalate is sourced from PubChem (CID 159626799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).