ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate

C17H14N2O6 — CID 665189

IUPACethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C17H14N2O6/c1-2-23-17(21)15-12(10-25-16(20)14-8-5-9-24-14)18-11-6-3-4-7-13(11)19(15)22/h3-9H,2,10H2,1H3
InChIKeyXOSTYTFUGHWOJJ-UHFFFAOYSA-N
MW342.31 g/mol
LogP1.99
Rot. Bonds5

About ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate

ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 665189) has the molecular formula C17H14N2O6 and a molecular weight of 342.31 g/mol. Its IUPAC name is ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID665189
Molecular FormulaC17H14N2O6
Molecular Weight342.31 g/mol
Exact Mass342.09
IUPAC Nameethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C17H14N2O6/c1-2-23-17(21)15-12(10-25-16(20)14-8-5-9-24-14)18-11-6-3-4-7-13(11)19(15)22/h3-9H,2,10H2,1H3
InChIKeyXOSTYTFUGHWOJJ-UHFFFAOYSA-N
XLogP1.99
TPSA105.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.31
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Related Compounds

2-Benzoyl-3-(((furan-2-carbonyl)oxy)methyl)quinoxaline 1-oxide
CID 2013207
(3-Acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
CID 665071
(3-Acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl furan-2-carboxylate
CID 665276
(3-Acetyl-6-methoxy-4-oxidoquinoxalin-2-yl)methyl furan-2-carboxylate
CID 664947
2-Furylmethyl 6,7-difluoro-3-methyl-2-quinoxalinecarboxylate
CID 1208013
2-Chloro-7-fluoro-3-(furan-2-ylmethoxy)-1-oxidoquinoxalin-1-ium
CID 71653396
2-Furylmethyl 7-fluoro-3-methyl-6-(1-pyrrolidinyl)-2-quinoxalinecarboxylate
CID 23823845
Furan-2-yl-(3-methylquinoxalin-2-yl)methanone
CID 23256738
[5-[(3-Methylquinoxalin-2-yl)oxymethyl]furan-2-yl] dihydrogen phosphite
CID 134294190
(3-Benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-phenoxyacetate
CID 1828717
ethyl 7-methoxy-1-oxido-3-[[(2R)-oxolane-2-carbonyl]oxymethyl]quinoxalin-1-ium-2-carboxylate
CID 1835372
ethyl 7-methoxy-1-oxido-3-[[(2S)-oxolane-2-carbonyl]oxymethyl]quinoxalin-1-ium-2-carboxylate
CID 1835375

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 665189) is ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate is CCOC(=O)c1c(COC(=O)c2ccco2)nc2ccccc2[n+]1[O-].
What is the InChIKey of ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is XOSTYTFUGHWOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O6/c1-2-23-17(21)15-12(10-25-16(20)14-8-5-9-24-14)18-11-6-3-4-7-13(11)19(15)22/h3-9H,2,10H2,1H3.
What are the key properties of ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate?
ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 342.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 665189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).