calcium pyridine-2,6-dicarboxylate

C7H3CaNO4 — CID 11708274

IUPACcalcium pyridine-2,6-dicarboxylate
SMILESO=C([O-])c1cccc(C(=O)[O-])n1.[Ca+2]
InChIInChI=1S/C7H5NO4.Ca/c9-6(10)4-2-1-3-5(8-4)7(11)12;/h1-3H,(H,9,10)(H,11,12);/q;+2/p-2
InChIKeyWCPGOAHESUQATA-UHFFFAOYSA-L
MW205.18 g/mol
LogP-2.57
Rot. Bonds2

About calcium pyridine-2,6-dicarboxylate

calcium pyridine-2,6-dicarboxylate (PubChem CID 11708274) has the molecular formula C7H3CaNO4 and a molecular weight of 205.18 g/mol. Its IUPAC name is calcium pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namecalcium pyridine-2,6-dicarboxylate
PubChem CID11708274
Molecular FormulaC7H3CaNO4
Molecular Weight205.18 g/mol
Exact Mass204.97
IUPAC Namecalcium pyridine-2,6-dicarboxylate
SMILESO=C([O-])c1cccc(C(=O)[O-])n1.[Ca+2]
InChIInChI=1S/C7H5NO4.Ca/c9-6(10)4-2-1-3-5(8-4)7(11)12;/h1-3H,(H,9,10)(H,11,12);/q;+2/p-2
InChIKeyWCPGOAHESUQATA-UHFFFAOYSA-L
XLogP-2.57
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.18
LogP ≤ 5-2.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis(iron(3+));tris(pyridine-2,6-dicarboxylate)
CID 19108177
tris(pyridine-2,6-dicarboxylate);bis(ruthenium(3+))
CID 161281682
cobalt(3+);tris(ethane-1,2-diamine);lanthanum(3+);tris(pyridine-2,6-dicarboxylate);tetrahydrate
CID 139203405
dicopper;bis([6-(hydroxymethyl)-2-pyridinyl]methanol);bis(pyridine-2,6-dicarboxylate);hydrate
CID 139144002
tricopper;2-azaniumylethylazanium;bis(ethane-1,2-diamine);tetrakis(pyridine-2,6-dicarboxylate);tetrahydrate
CID 139083892
6-(1-hydroxyethyl)pyridine-2-carboxylate
CID 140749333
trisodium;6-[[bis[(6-carboxylato-2-pyridinyl)methyl]amino]methyl]pyridine-2-carboxylate
CID 102087870
lithium 6-(sulfomethyl)pyridine-2-carboxylate
CID 102529660
bis(1H-imidazole);oxygen(2-);pyridine-2,6-dicarboxylate;vanadium(4+)
CID 139171875
6-(2,2,2-trifluoro-1-hydroxyethyl)pyridine-2-carboxylate
CID 140749336
ethanol;oxygen(2-);pyridine-2,6-dicarboxylate;2-pyridin-2-ylpyridine;vanadium(4+)
CID 139080605
cadmium(2+);6-[[2-[(6-carboxylato-2-pyridinyl)methylamino]ethylamino]methyl]pyridine-2-carboxylate;dihydrate
CID 139151242

Frequently Asked Questions

What is the IUPAC name of calcium pyridine-2,6-dicarboxylate?
The IUPAC name of calcium pyridine-2,6-dicarboxylate (CID 11708274) is calcium pyridine-2,6-dicarboxylate.
What is the SMILES notation for calcium pyridine-2,6-dicarboxylate?
The canonical SMILES for calcium pyridine-2,6-dicarboxylate is O=C([O-])c1cccc(C(=O)[O-])n1.[Ca+2].
What is the InChIKey of calcium pyridine-2,6-dicarboxylate?
The InChIKey is WCPGOAHESUQATA-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H5NO4.Ca/c9-6(10)4-2-1-3-5(8-4)7(11)12;/h1-3H,(H,9,10)(H,11,12);/q;+2/p-2.
What are the key properties of calcium pyridine-2,6-dicarboxylate?
calcium pyridine-2,6-dicarboxylate has a molecular weight of 205.18 g/mol, XLogP of -2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium pyridine-2,6-dicarboxylate is sourced from PubChem (CID 11708274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).