ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate

C11H9FN2O4 — CID 58328025

IUPACethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(=O)[nH]c2cc(F)ccc2[n+]1[O-]
InChIInChI=1S/C11H9FN2O4/c1-2-18-11(16)9-10(15)13-7-5-6(12)3-4-8(7)14(9)17/h3-5H,2H2,1H3,(H,13,15)
InChIKeyGUGYJUFOLTUSFM-UHFFFAOYSA-N
MW252.20 g/mol
LogP0.48
Rot. Bonds2

About ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate

ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate (PubChem CID 58328025) has the molecular formula C11H9FN2O4 and a molecular weight of 252.20 g/mol. Its IUPAC name is ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate
PubChem CID58328025
Molecular FormulaC11H9FN2O4
Molecular Weight252.20 g/mol
Exact Mass252.05
IUPAC Nameethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(=O)[nH]c2cc(F)ccc2[n+]1[O-]
InChIInChI=1S/C11H9FN2O4/c1-2-18-11(16)9-10(15)13-7-5-6(12)3-4-8(7)14(9)17/h3-5H,2H2,1H3,(H,13,15)
InChIKeyGUGYJUFOLTUSFM-UHFFFAOYSA-N
XLogP0.48
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 7-fluoro-1-methyl-3-oxo-4H-quinoxalin-1-ium-2-carboxylate
CID 91191973
ethyl 7-fluoro-2-oxo-1H-quinoline-4-carboxylate
CID 162422252
ethyl 2-chloro-6-fluoro-1-oxidoquinolin-1-ium-4-carboxylate
CID 70690415
ethyl 6-fluoro-4-oxo-1H-quinoline-2-carboxylate
CID 22425219
ethyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66490237
ethyl 4-[(7-fluoro-2-oxo-1H-quinoline-3-carbonyl)amino]benzoate
CID 110426635
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 3-ethyl-5-fluoro-1H-indole-2-carboxylate
CID 18986264
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291
ethyl 5-fluoro-2-hydroxy-6-oxo-1H-pyridine-3-carboxylate
CID 135741598
ethyl 4-fluoro-2-hydrazinylbenzoate
CID 131143965
diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate
CID 13351919

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate (CID 58328025) is ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate is CCOC(=O)c1c(=O)[nH]c2cc(F)ccc2[n+]1[O-].
What is the InChIKey of ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate?
The InChIKey is GUGYJUFOLTUSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O4/c1-2-18-11(16)9-10(15)13-7-5-6(12)3-4-8(7)14(9)17/h3-5H,2H2,1H3,(H,13,15).
What are the key properties of ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate?
ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate has a molecular weight of 252.20 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-oxido-3-oxo-4H-quinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 58328025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).