2,3-dioxo-3-pyridin-3-ylpropanoic acid

C8H5NO4 — CID 83529828

IUPAC2,3-dioxo-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C(=O)C(=O)c1cccnc1
InChIInChI=1S/C8H5NO4/c10-6(7(11)8(12)13)5-2-1-3-9-4-5/h1-4H,(H,12,13)
InChIKeyGVPIRRGGSOZGNC-UHFFFAOYSA-N
MW179.13 g/mol
LogP-0.08
Rot. Bonds3

About 2,3-dioxo-3-pyridin-3-ylpropanoic acid

2,3-dioxo-3-pyridin-3-ylpropanoic acid (PubChem CID 83529828) has the molecular formula C8H5NO4 and a molecular weight of 179.13 g/mol. Its IUPAC name is 2,3-dioxo-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2,3-dioxo-3-pyridin-3-ylpropanoic acid
PubChem CID83529828
Molecular FormulaC8H5NO4
Molecular Weight179.13 g/mol
Exact Mass179.02
IUPAC Name2,3-dioxo-3-pyridin-3-ylpropanoic acid
SMILESO=C(O)C(=O)C(=O)c1cccnc1
InChIInChI=1S/C8H5NO4/c10-6(7(11)8(12)13)5-2-1-3-9-4-5/h1-4H,(H,12,13)
InChIKeyGVPIRRGGSOZGNC-UHFFFAOYSA-N
XLogP-0.08
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.13
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
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

1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
oxalic acid;pyridine-3-carboxamide
CID 69110411
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
benzene;pyridine-3-carboxamide
CID 66766032
N-sulfanylidenepyridine-3-carboxamide
CID 23289350
1-pyrazin-2-yl-2-pyridin-3-ylethane-1,2-dione
CID 57283550
CID 131854915
CID 131854915
2-(methylamino)-1-pyridin-3-ylprop-2-en-1-one
CID 141355230
4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid
CID 74709093
1-pyridin-3-ylethanone;hydrochloride
CID 69233376

Frequently Asked Questions

What is the IUPAC name of 2,3-dioxo-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2,3-dioxo-3-pyridin-3-ylpropanoic acid (CID 83529828) is 2,3-dioxo-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2,3-dioxo-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2,3-dioxo-3-pyridin-3-ylpropanoic acid is O=C(O)C(=O)C(=O)c1cccnc1.
What is the InChIKey of 2,3-dioxo-3-pyridin-3-ylpropanoic acid?
The InChIKey is GVPIRRGGSOZGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO4/c10-6(7(11)8(12)13)5-2-1-3-9-4-5/h1-4H,(H,12,13).
What are the key properties of 2,3-dioxo-3-pyridin-3-ylpropanoic acid?
2,3-dioxo-3-pyridin-3-ylpropanoic acid has a molecular weight of 179.13 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dioxo-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 83529828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).