3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid

C6H5NO4 — CID 166174569

IUPAC3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid
SMILESO=C1C=CNC(C(=O)O)C1=O
InChIInChI=1S/C6H5NO4/c8-3-1-2-7-4(5(3)9)6(10)11/h1-2,4,7H,(H,10,11)
InChIKeyLLTMUJPQJOHHJE-UHFFFAOYSA-N
MW155.11 g/mol
LogP-1.31
Rot. Bonds1

About 3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid

3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid (PubChem CID 166174569) has the molecular formula C6H5NO4 and a molecular weight of 155.11 g/mol. Its IUPAC name is 3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid.

Molecular Properties

Compound Name3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid
PubChem CID166174569
Molecular FormulaC6H5NO4
Molecular Weight155.11 g/mol
Exact Mass155.02
IUPAC Name3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid
SMILESO=C1C=CNC(C(=O)O)C1=O
InChIInChI=1S/C6H5NO4/c8-3-1-2-7-4(5(3)9)6(10)11/h1-2,4,7H,(H,10,11)
InChIKeyLLTMUJPQJOHHJE-UHFFFAOYSA-N
XLogP-1.31
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.11
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-oxo-2,6-dihydro-1H-pyridine-2-carboxylic acid
CID 70630704
4-oxo-2,3-dihydro-1H-isoquinoline-3-carboxylic acid
CID 87801602
(2S)-5-oxo-1,2-dihydropyrrole-2-carboxylic acid
CID 15202858
(2R)-3-oxopyrrolidine-2-carboxylic acid
CID 66926887
2-oxopiperazine-1,3-dicarboxylic acid
CID 150152273
benzoic acid;1H-pyrrole;1H-pyrrole-2,3-dione
CID 70306000
1-(4-chlorophenyl)-4,5-dioxopyrazolidine-3-carboxylic acid
CID 86584655
1,2,3,4-tetrahydroisoquinoline-1,3,4-tricarboxylic acid
CID 172790476
(2,5-dioxopyrrol-1-yl)iodanuidylformic acid
CID 144871513
4-oxoazetidine-2-carboxylic acid;hydrochloride
CID 162462480
2-bromo-2,4-dihydro-1H-pyrazin-3-one
CID 174901121
methane;(2S)-4-oxoazetidine-2-carboxylic acid
CID 143306499

Frequently Asked Questions

What is the IUPAC name of 3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid?
The IUPAC name of 3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid (CID 166174569) is 3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid.
What is the SMILES notation for 3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid?
The canonical SMILES for 3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid is O=C1C=CNC(C(=O)O)C1=O.
What is the InChIKey of 3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid?
The InChIKey is LLTMUJPQJOHHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO4/c8-3-1-2-7-4(5(3)9)6(10)11/h1-2,4,7H,(H,10,11).
What are the key properties of 3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid?
3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid has a molecular weight of 155.11 g/mol, XLogP of -1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dioxo-1,2-dihydropyridine-2-carboxylic acid is sourced from PubChem (CID 166174569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).