(E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate

C11H13NO3 — CID 54715178

IUPAC(E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate
SMILESCCOC(=O)/C(=C(/C)[O-])[n+]1ccccc1
InChIInChI=1S/C11H13NO3/c1-3-15-11(14)10(9(2)13)12-7-5-4-6-8-12/h4-8H,3H2,1-2H3
InChIKeyOJPPMVFVUUHJCP-UHFFFAOYSA-N
MW207.23 g/mol
LogP0.09
Rot. Bonds3

About (E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate

(E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate (PubChem CID 54715178) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate.

Molecular Properties

Compound Name(E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate
PubChem CID54715178
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate
SMILESCCOC(=O)/C(=C(/C)[O-])[n+]1ccccc1
InChIInChI=1S/C11H13NO3/c1-3-15-11(14)10(9(2)13)12-7-5-4-6-8-12/h4-8H,3H2,1-2H3
InChIKeyOJPPMVFVUUHJCP-UHFFFAOYSA-N
XLogP0.09
TPSA53.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate
CID 6025809
ethyl 3-hydroxy-3-methylsulfanyl-2-pyridin-1-ium-1-ylprop-2-enoate
CID 4165168
(E)-3,4-diethoxy-4-oxobut-2-en-2-olate
CID 54690084
potassium 2-ethoxy-2-oxoacetate
CID 23678856
azanium 2-ethoxy-2-oxoacetate
CID 141289359
ethyl 2-oxo(213C)propanoate
CID 71309469
ethyl 2,3-diphenylbut-2-enoate
CID 175493323
CID 159370772
CID 159370772
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl 3-(2-aminopyridin-1-ium-1-yl)-2-oxopropanoate bromide
CID 43811244
sodium 3-ethoxy-3-oxoprop-1-en-2-olate
CID 87313714

Frequently Asked Questions

What is the IUPAC name of (E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate?
The IUPAC name of (E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate (CID 54715178) is (E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate.
What is the SMILES notation for (E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate?
The canonical SMILES for (E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate is CCOC(=O)/C(=C(/C)[O-])[n+]1ccccc1.
What is the InChIKey of (E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate?
The InChIKey is OJPPMVFVUUHJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-15-11(14)10(9(2)13)12-7-5-4-6-8-12/h4-8H,3H2,1-2H3.
What are the key properties of (E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate?
(E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate has a molecular weight of 207.23 g/mol, XLogP of 0.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-ethoxy-4-oxo-3-pyridin-1-ium-1-ylbut-2-en-2-olate is sourced from PubChem (CID 54715178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).