4-oxo-4-pyridin-3-yloxybut-2-enoic acid

C9H7NO4 — CID 57184664

IUPAC4-oxo-4-pyridin-3-yloxybut-2-enoic acid
SMILESO=C(O)C=CC(=O)Oc1cccnc1
InChIInChI=1S/C9H7NO4/c11-8(12)3-4-9(13)14-7-2-1-5-10-6-7/h1-6H,(H,11,12)
InChIKeyIXFNELZTEZDEOY-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.63
Rot. Bonds3

About 4-oxo-4-pyridin-3-yloxybut-2-enoic acid

4-oxo-4-pyridin-3-yloxybut-2-enoic acid (PubChem CID 57184664) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is 4-oxo-4-pyridin-3-yloxybut-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-pyridin-3-yloxybut-2-enoic acid
PubChem CID57184664
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name4-oxo-4-pyridin-3-yloxybut-2-enoic acid
SMILESO=C(O)C=CC(=O)Oc1cccnc1
InChIInChI=1S/C9H7NO4/c11-8(12)3-4-9(13)14-7-2-1-5-10-6-7/h1-6H,(H,11,12)
InChIKeyIXFNELZTEZDEOY-UHFFFAOYSA-N
XLogP0.63
TPSA76.49 Ų
H-Bond Donors1
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 ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

mercury;(Z)-4-oxo-4-phenoxybut-2-enoic acid
CID 67065285
4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 53427422
(Z)-4-oxo-4-pyridin-3-ylbut-2-enoic acid
CID 167311390
pyridin-3-yl 3-(2-methoxyphenyl)prop-2-enoate
CID 4990417
(Z)-4-(3-hydroxyphenoxy)-4-oxobut-2-enoic acid
CID 150587214
tripyridin-3-yl benzene-1,3,5-tricarboxylate
CID 102031459
(Z)-4-(3-methoxyphenoxy)-4-oxobut-2-enoic acid
CID 21203952
but-2-enedioic acid;bis(pyridine)
CID 173055227
azepin-4-one;(Z)-but-2-enedioic acid
CID 162312331
(E)-4-(4-chlorophenoxy)-4-oxobut-2-enoic acid
CID 6439541
5-pyridin-3-yloxycarbonyl-1,2-thiazole-4-carboxylic acid
CID 117218877
(E)-but-2-enedioic acid;3-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 67586557

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-pyridin-3-yloxybut-2-enoic acid?
The IUPAC name of 4-oxo-4-pyridin-3-yloxybut-2-enoic acid (CID 57184664) is 4-oxo-4-pyridin-3-yloxybut-2-enoic acid.
What is the SMILES notation for 4-oxo-4-pyridin-3-yloxybut-2-enoic acid?
The canonical SMILES for 4-oxo-4-pyridin-3-yloxybut-2-enoic acid is O=C(O)C=CC(=O)Oc1cccnc1.
What is the InChIKey of 4-oxo-4-pyridin-3-yloxybut-2-enoic acid?
The InChIKey is IXFNELZTEZDEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c11-8(12)3-4-9(13)14-7-2-1-5-10-6-7/h1-6H,(H,11,12).
What are the key properties of 4-oxo-4-pyridin-3-yloxybut-2-enoic acid?
4-oxo-4-pyridin-3-yloxybut-2-enoic acid has a molecular weight of 193.16 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-pyridin-3-yloxybut-2-enoic acid is sourced from PubChem (CID 57184664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).