4-oxo-1H-pyridine-2,6-dicarboxylate

C7H3NO5-2 — CID 5250420

IUPAC4-oxo-1H-pyridine-2,6-dicarboxylate
SMILESO=C([O-])c1cc(=O)cc(C(=O)[O-])[nH]1
InChIInChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)/p-2
InChIKeyXTLJJHGQACAZMS-UHFFFAOYSA-L
MW181.10 g/mol
LogP-2.90
Rot. Bonds2

About 4-oxo-1H-pyridine-2,6-dicarboxylate

4-oxo-1H-pyridine-2,6-dicarboxylate (PubChem CID 5250420) has the molecular formula C7H3NO5-2 and a molecular weight of 181.10 g/mol. Its IUPAC name is 4-oxo-1H-pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Name4-oxo-1H-pyridine-2,6-dicarboxylate
PubChem CID5250420
Molecular FormulaC7H3NO5-2
Molecular Weight181.10 g/mol
Exact Mass181.00
IUPAC Name4-oxo-1H-pyridine-2,6-dicarboxylate
SMILESO=C([O-])c1cc(=O)cc(C(=O)[O-])[nH]1
InChIInChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)/p-2
InChIKeyXTLJJHGQACAZMS-UHFFFAOYSA-L
XLogP-2.90
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.10
LogP ≤ 5-2.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Chelidamic Acid
CID 8743
4-Oxo-1,4-dihydropyridine-2,6-dicarboxylic acid hydrate
CID 12302905
6-Methyl-4-oxo-1,4-dihydropyridine-2-carboxylic acid
CID 71299974
6-Fluoro-4-hydroxypicolinic acid
CID 72215565
Ammonium 4-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
CID 75529760
1,4-Dihydropyridine-2,6-dicarboxylic acid
CID 25200490
4-oxo-1H-pyridine-2,6-dicarboxylic acid;terbium
CID 87158444
ethane;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 143267178
disodium;hydride;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 173367138
4-oxo-1H-pyridine-2,6-dicarboxylic acid;bis(oxovanadium)
CID 175342097
cobalt;4-oxo-1H-pyridine-2,6-dicarboxylic acid
CID 176102354
chromium(2+);4-oxo-1H-pyridine-2,6-dicarboxylate
CID 10376672

Frequently Asked Questions

What is the IUPAC name of 4-oxo-1H-pyridine-2,6-dicarboxylate?
The IUPAC name of 4-oxo-1H-pyridine-2,6-dicarboxylate (CID 5250420) is 4-oxo-1H-pyridine-2,6-dicarboxylate.
What is the SMILES notation for 4-oxo-1H-pyridine-2,6-dicarboxylate?
The canonical SMILES for 4-oxo-1H-pyridine-2,6-dicarboxylate is O=C([O-])c1cc(=O)cc(C(=O)[O-])[nH]1.
What is the InChIKey of 4-oxo-1H-pyridine-2,6-dicarboxylate?
The InChIKey is XTLJJHGQACAZMS-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)/p-2.
What are the key properties of 4-oxo-1H-pyridine-2,6-dicarboxylate?
4-oxo-1H-pyridine-2,6-dicarboxylate has a molecular weight of 181.10 g/mol, XLogP of -2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-1H-pyridine-2,6-dicarboxylate is sourced from PubChem (CID 5250420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).