calcium 4-oxo-1H-pyridine-2,3-dicarboxylate

C7H3CaNO5 — CID 67689611

IUPACcalcium 4-oxo-1H-pyridine-2,3-dicarboxylate
SMILESO=C([O-])c1[nH]ccc(=O)c1C(=O)[O-].[Ca+2]
InChIInChI=1S/C7H5NO5.Ca/c9-3-1-2-8-5(7(12)13)4(3)6(10)11;/h1-2H,(H,8,9)(H,10,11)(H,12,13);/q;+2/p-2
InChIKeyUAILJDCGIOMQLS-UHFFFAOYSA-L
MW221.18 g/mol
LogP-3.28
Rot. Bonds2

About calcium 4-oxo-1H-pyridine-2,3-dicarboxylate

calcium 4-oxo-1H-pyridine-2,3-dicarboxylate (PubChem CID 67689611) has the molecular formula C7H3CaNO5 and a molecular weight of 221.18 g/mol. Its IUPAC name is calcium 4-oxo-1H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namecalcium 4-oxo-1H-pyridine-2,3-dicarboxylate
PubChem CID67689611
Molecular FormulaC7H3CaNO5
Molecular Weight221.18 g/mol
Exact Mass220.96
IUPAC Namecalcium 4-oxo-1H-pyridine-2,3-dicarboxylate
SMILESO=C([O-])c1[nH]ccc(=O)c1C(=O)[O-].[Ca+2]
InChIInChI=1S/C7H5NO5.Ca/c9-3-1-2-8-5(7(12)13)4(3)6(10)11;/h1-2H,(H,8,9)(H,10,11)(H,12,13);/q;+2/p-2
InChIKeyUAILJDCGIOMQLS-UHFFFAOYSA-L
XLogP-3.28
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 5-3.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of calcium 4-oxo-1H-pyridine-2,3-dicarboxylate?
The IUPAC name of calcium 4-oxo-1H-pyridine-2,3-dicarboxylate (CID 67689611) is calcium 4-oxo-1H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for calcium 4-oxo-1H-pyridine-2,3-dicarboxylate?
The canonical SMILES for calcium 4-oxo-1H-pyridine-2,3-dicarboxylate is O=C([O-])c1[nH]ccc(=O)c1C(=O)[O-].[Ca+2].
What is the InChIKey of calcium 4-oxo-1H-pyridine-2,3-dicarboxylate?
The InChIKey is UAILJDCGIOMQLS-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H5NO5.Ca/c9-3-1-2-8-5(7(12)13)4(3)6(10)11;/h1-2H,(H,8,9)(H,10,11)(H,12,13);/q;+2/p-2.
What are the key properties of calcium 4-oxo-1H-pyridine-2,3-dicarboxylate?
calcium 4-oxo-1H-pyridine-2,3-dicarboxylate has a molecular weight of 221.18 g/mol, XLogP of -3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium 4-oxo-1H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 67689611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).