3-oxalopyridine-2-carboxylic acid

C8H5NO5 — CID 15639413

IUPAC3-oxalopyridine-2-carboxylic acid
SMILESO=C(O)C(=O)c1cccnc1C(=O)O
InChIInChI=1S/C8H5NO5/c10-6(8(13)14)4-2-1-3-9-5(4)7(11)12/h1-3H,(H,11,12)(H,13,14)
InChIKeyKZESTKDHUUMSOC-UHFFFAOYSA-N
MW195.13 g/mol
LogP0.05
Rot. Bonds3

About 3-oxalopyridine-2-carboxylic acid

3-oxalopyridine-2-carboxylic acid (PubChem CID 15639413) has the molecular formula C8H5NO5 and a molecular weight of 195.13 g/mol. Its IUPAC name is 3-oxalopyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-oxalopyridine-2-carboxylic acid
PubChem CID15639413
Molecular FormulaC8H5NO5
Molecular Weight195.13 g/mol
Exact Mass195.02
IUPAC Name3-oxalopyridine-2-carboxylic acid
SMILESO=C(O)C(=O)c1cccnc1C(=O)O
InChIInChI=1S/C8H5NO5/c10-6(8(13)14)4-2-1-3-9-5(4)7(11)12/h1-3H,(H,11,12)(H,13,14)
InChIKeyKZESTKDHUUMSOC-UHFFFAOYSA-N
XLogP0.05
TPSA104.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.13
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pyridine-2,3-dicarboxylic acid
CID 1066
pyridine-2,3-dicarboxylic acid;hydrofluoride
CID 159031685
pyridine-2,3-dicarboxylic acid;dihydrochloride
CID 66831313
sodium;copper;hydride;phosphorous acid;pyridine-2,3-dicarboxylic acid
CID 175504102
pyridine-2,3-dicarboxylic acid;quinoline
CID 158705620
2-methoxycarbonylpyridine-3-carboxylic acid;pyridine-2,3-dicarboxylic acid
CID 141229427
3-(4-fluorobenzoyl)pyridine-2-carboxylic acid
CID 10014744
tetrakis(2-carboxypyridin-3-olate);iridium
CID 173055687
3-(pyridin-4-ylcarbamoyl)pyridine-2-carboxylic acid
CID 17296224
3-(cyclohexanecarbonyl)pyridine-2-carboxylic acid
CID 23364091
2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
3-[(2-carboxy-3-pyridinyl)diazenyl]pyridine-2-carboxylic acid
CID 154631764

Frequently Asked Questions

What is the IUPAC name of 3-oxalopyridine-2-carboxylic acid?
The IUPAC name of 3-oxalopyridine-2-carboxylic acid (CID 15639413) is 3-oxalopyridine-2-carboxylic acid.
What is the SMILES notation for 3-oxalopyridine-2-carboxylic acid?
The canonical SMILES for 3-oxalopyridine-2-carboxylic acid is O=C(O)C(=O)c1cccnc1C(=O)O.
What is the InChIKey of 3-oxalopyridine-2-carboxylic acid?
The InChIKey is KZESTKDHUUMSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO5/c10-6(8(13)14)4-2-1-3-9-5(4)7(11)12/h1-3H,(H,11,12)(H,13,14).
What are the key properties of 3-oxalopyridine-2-carboxylic acid?
3-oxalopyridine-2-carboxylic acid has a molecular weight of 195.13 g/mol, XLogP of 0.05, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxalopyridine-2-carboxylic acid is sourced from PubChem (CID 15639413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).