4,5-dioxopyridine-2-carboxylic acid

C6H3NO4 — CID 72738170

IUPAC4,5-dioxopyridine-2-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(=O)C=N1
InChIInChI=1S/C6H3NO4/c8-4-1-3(6(10)11)7-2-5(4)9/h1-2H,(H,10,11)
InChIKeyFICYCVBJCKBFIZ-UHFFFAOYSA-N
MW153.09 g/mol
LogP-0.82
Rot. Bonds1

About 4,5-dioxopyridine-2-carboxylic acid

4,5-dioxopyridine-2-carboxylic acid (PubChem CID 72738170) has the molecular formula C6H3NO4 and a molecular weight of 153.09 g/mol. Its IUPAC name is 4,5-dioxopyridine-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dioxopyridine-2-carboxylic acid
PubChem CID72738170
Molecular FormulaC6H3NO4
Molecular Weight153.09 g/mol
Exact Mass153.01
IUPAC Name4,5-dioxopyridine-2-carboxylic acid
SMILESO=C(O)C1=CC(=O)C(=O)C=N1
InChIInChI=1S/C6H3NO4/c8-4-1-3(6(10)11)7-2-5(4)9/h1-2H,(H,10,11)
InChIKeyFICYCVBJCKBFIZ-UHFFFAOYSA-N
XLogP-0.82
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.09
LogP ≤ 5-0.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dioxopyridine-2-carboxylic acid?
The IUPAC name of 4,5-dioxopyridine-2-carboxylic acid (CID 72738170) is 4,5-dioxopyridine-2-carboxylic acid.
What is the SMILES notation for 4,5-dioxopyridine-2-carboxylic acid?
The canonical SMILES for 4,5-dioxopyridine-2-carboxylic acid is O=C(O)C1=CC(=O)C(=O)C=N1.
What is the InChIKey of 4,5-dioxopyridine-2-carboxylic acid?
The InChIKey is FICYCVBJCKBFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3NO4/c8-4-1-3(6(10)11)7-2-5(4)9/h1-2H,(H,10,11).
What are the key properties of 4,5-dioxopyridine-2-carboxylic acid?
4,5-dioxopyridine-2-carboxylic acid has a molecular weight of 153.09 g/mol, XLogP of -0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dioxopyridine-2-carboxylic acid is sourced from PubChem (CID 72738170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).