2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium

C20H16N2NiO8+2 — CID 59748498

IUPAC2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([OH2+])c1ccccc1C(=O)[OH2+].[Ni]
InChIInChI=1S/C12H8N2O4.C8H6O4.Ni/c15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-6H,(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12);/p+2
InChIKeyRDXPJIPXALGEPR-UHFFFAOYSA-P
MW471.05 g/mol
LogP0.95
Rot. Bonds5

About 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium

2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium (PubChem CID 59748498) has the molecular formula C20H16N2NiO8+2 and a molecular weight of 471.05 g/mol. Its IUPAC name is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium.

Molecular Properties

Compound Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium
PubChem CID59748498
Molecular FormulaC20H16N2NiO8+2
Molecular Weight471.05 g/mol
Exact Mass470.02
IUPAC Name2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium
SMILESO=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([OH2+])c1ccccc1C(=O)[OH2+].[Ni]
InChIInChI=1S/C12H8N2O4.C8H6O4.Ni/c15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-6H,(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12);/p+2
InChIKeyRDXPJIPXALGEPR-UHFFFAOYSA-P
XLogP0.95
TPSA180.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.05
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-pyridin-2-ylpyridine-4-carboxylic acid;dihydrochloride
CID 91928344
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;bis(2-pyridin-2-ylpyridine);ruthenium
CID 14951635
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;osmium;bis(2-pyridin-2-ylpyridine)
CID 162025014
bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);oxalic acid;ruthenium
CID 11982105
6-(4-carboxy-2-pyridinyl)pyridine-3,4-dicarboxylic acid
CID 58788780
azanium 2-(4-carboxy-2-pyridinyl)quinoline-4-carboxylic acid
CID 101438368
2-[(E)-2-[2-(piperidine-1-carbonyl)phenyl]ethenyl]pyridine-4-carboxylic acid
CID 166282905
2-(4-carboxy-2-pyridinyl)-6-pyridin-2-ylpyrimidine-4-carboxylic acid
CID 118281877
2-[4-(4-carboxyphenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylic acid
CID 102183000
2-[2-(2-fluorophenyl)pyrimidin-4-yl]pyridine-4-carboxylic acid
CID 56873737
2-[2-(trifluoromethoxy)phenyl]pyridine-4-carboxylic acid
CID 50999403
2-(furan-3-yl)pyridine-4-carboxylic acid
CID 91623804

Frequently Asked Questions

What is the IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium?
The IUPAC name of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium (CID 59748498) is 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium.
What is the SMILES notation for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium?
The canonical SMILES for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium is O=C(O)c1ccnc(-c2cc(C(=O)O)ccn2)c1.O=C([OH2+])c1ccccc1C(=O)[OH2+].[Ni].
What is the InChIKey of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium?
The InChIKey is RDXPJIPXALGEPR-UHFFFAOYSA-P. The full InChI is InChI=1S/C12H8N2O4.C8H6O4.Ni/c15-11(16)7-1-3-13-9(5-7)10-6-8(12(17)18)2-4-14-10;9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-6H,(H,15,16)(H,17,18);1-4H,(H,9,10)(H,11,12);/p+2.
What are the key properties of 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium?
2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium has a molecular weight of 471.05 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid;nickel;(2-oxoniocarbonylbenzoyl)oxidanium is sourced from PubChem (CID 59748498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).