2,4-dioxo-4-pyridin-4-ylbutanoic acid

C9H7NO4 — CID 516697

IUPAC2,4-dioxo-4-pyridin-4-ylbutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccncc1
InChIInChI=1S/C9H7NO4/c11-7(5-8(12)9(13)14)6-1-3-10-4-2-6/h1-4H,5H2,(H,13,14)
InChIKeyROQQLNHLFCKPOQ-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.31
Rot. Bonds4

About 2,4-dioxo-4-pyridin-4-ylbutanoic acid

2,4-dioxo-4-pyridin-4-ylbutanoic acid (PubChem CID 516697) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 2,4-dioxo-4-pyridin-4-ylbutanoic acid.

Molecular Properties

Compound Name2,4-dioxo-4-pyridin-4-ylbutanoic acid
PubChem CID516697
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name2,4-dioxo-4-pyridin-4-ylbutanoic acid
SMILESO=C(O)C(=O)CC(=O)c1ccncc1
InChIInChI=1S/C9H7NO4/c11-7(5-8(12)9(13)14)6-1-3-10-4-2-6/h1-4H,5H2,(H,13,14)
InChIKeyROQQLNHLFCKPOQ-UHFFFAOYSA-N
XLogP0.31
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tetrakis(2,4-dioxo-4-phenylbutanoic acid);zirconium(4+)
CID 175883253
2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid
CID 13273373
propan-2-yl 3-oxo-3-pyridin-4-ylpropanoate
CID 22925238
chromium(3+);2,4-dioxo-4-phenylbutanoate
CID 172832057
2-methyl-5-phenyl-1-pyridin-4-ylpentane-1,3,5-trione
CID 14373878
1-methyl-3-(2-oxo-2-pyridin-4-ylethyl)thiourea
CID 58535105
2-pyridin-4-ylprop-2-enoic acid
CID 19966870
4-oxo-4-pyridin-4-ylbutanehydrazide
CID 173353561
2-pyridin-1-ium-1-yl-1-pyridin-4-ylethanone iodide
CID 14068651
3-phenyl-1,5-dipyridin-4-ylpentane-1,5-dione
CID 11290437
CID 69045386
CID 69045386
5-ethoxy-1-pyridin-4-ylpentane-1,3-dione
CID 43139027

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-4-pyridin-4-ylbutanoic acid?
The IUPAC name of 2,4-dioxo-4-pyridin-4-ylbutanoic acid (CID 516697) is 2,4-dioxo-4-pyridin-4-ylbutanoic acid.
What is the SMILES notation for 2,4-dioxo-4-pyridin-4-ylbutanoic acid?
The canonical SMILES for 2,4-dioxo-4-pyridin-4-ylbutanoic acid is O=C(O)C(=O)CC(=O)c1ccncc1.
What is the InChIKey of 2,4-dioxo-4-pyridin-4-ylbutanoic acid?
The InChIKey is ROQQLNHLFCKPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-7(5-8(12)9(13)14)6-1-3-10-4-2-6/h1-4H,5H2,(H,13,14).
What are the key properties of 2,4-dioxo-4-pyridin-4-ylbutanoic acid?
2,4-dioxo-4-pyridin-4-ylbutanoic acid has a molecular weight of 193.16 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-4-pyridin-4-ylbutanoic acid is sourced from PubChem (CID 516697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).