4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid

C9H7NO4 — CID 74709093

IUPAC4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cccnc1
InChIInChI=1S/C9H7NO4/c11-7(4-8(12)9(13)14)6-2-1-3-10-5-6/h1-5,11H,(H,13,14)
InChIKeyJLUFMRJTZMFVKP-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.63
Rot. Bonds3

About 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid

4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid (PubChem CID 74709093) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid.

Molecular Properties

Compound Name4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid
PubChem CID74709093
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid
SMILESO=C(O)C(=O)C=C(O)c1cccnc1
InChIInChI=1S/C9H7NO4/c11-7(4-8(12)9(13)14)6-2-1-3-10-5-6/h1-5,11H,(H,13,14)
InChIKeyJLUFMRJTZMFVKP-UHFFFAOYSA-N
XLogP0.63
TPSA87.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-3-pyridin-3-yl-1-pyridin-4-ylprop-2-en-1-one
CID 139178157
1,1,1-trifluoro-4-hydroxy-4-pyridin-3-ylbut-3-en-2-one
CID 781038
(Z)-4-[3-[(Z)-3-carboxy-1-hydroxy-3-oxoprop-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 5496125
(Z)-1-hydroxy-1-pyridin-3-ylhept-1-en-3-one
CID 45272531
1-phenyl-2-pyridin-3-ylethane-1,2-dione
CID 10987556
CID 157283677
CID 157283677
nickel;pyridine-3-carboxylic acid
CID 174049937
(Z)-3-hydroxy-1-(4-propan-2-ylphenyl)-3-pyridin-3-ylprop-2-en-1-one
CID 98470060
2,3-dioxo-3-pyridin-3-ylpropanoic acid
CID 83529828
oxalic acid;pyridine-3-carboxamide
CID 69110411
calcium;hydride;pyridine-3-carboxylic acid
CID 173013176
benzene;pyridine-3-carboxamide
CID 66766032

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid?
The IUPAC name of 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid (CID 74709093) is 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid.
What is the SMILES notation for 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid?
The canonical SMILES for 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid is O=C(O)C(=O)C=C(O)c1cccnc1.
What is the InChIKey of 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid?
The InChIKey is JLUFMRJTZMFVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-7(4-8(12)9(13)14)6-2-1-3-10-5-6/h1-5,11H,(H,13,14).
What are the key properties of 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid?
4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid has a molecular weight of 193.16 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxo-4-pyridin-3-ylbut-3-enoic acid is sourced from PubChem (CID 74709093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).