methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate

C19H17N3O6 — CID 3809538

IUPACmethyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
SMILESCCOc1ccc2nc(COC(=O)c3ccccn3)c(C(=O)OC)[n+]([O-])c2c1
InChIInChI=1S/C19H17N3O6/c1-3-27-12-7-8-13-16(10-12)22(25)17(19(24)26-2)15(21-13)11-28-18(23)14-6-4-5-9-20-14/h4-10H,3,11H2,1-2H3
InChIKeyXTCOARMTGNTDPY-UHFFFAOYSA-N
MW383.36 g/mol
LogP1.81
Rot. Bonds6

About methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate

methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate (PubChem CID 3809538) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
PubChem CID3809538
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Namemethyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
SMILESCCOc1ccc2nc(COC(=O)c3ccccn3)c(C(=O)OC)[n+]([O-])c2c1
InChIInChI=1S/C19H17N3O6/c1-3-27-12-7-8-13-16(10-12)22(25)17(19(24)26-2)15(21-13)11-28-18(23)14-6-4-5-9-20-14/h4-10H,3,11H2,1-2H3
InChIKeyXTCOARMTGNTDPY-UHFFFAOYSA-N
XLogP1.81
TPSA114.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 7-ethoxy-3-(furan-2-carbonyloxymethyl)-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3616119
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
CID 2043744
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-tert-butylbenzoate
CID 2045293
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl butanoate
CID 3801874
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
(3-benzoyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl oxolane-2-carboxylate
CID 3723925
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
ethyl pyridine-2-carboxylate
CID 17307
(3-acetyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-nitrobenzoate
CID 3605132
methyl 6,7-dichloro-1-oxido-3-[(3,4,5-trimethoxybenzoyl)oxymethyl]quinoxalin-1-ium-2-carboxylate
CID 3334828
(2-chloro-4-fluorophenyl)methyl pyridine-2-carboxylate
CID 2214206

Frequently Asked Questions

What is the IUPAC name of methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate?
The IUPAC name of methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate (CID 3809538) is methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate?
The canonical SMILES for methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate is CCOc1ccc2nc(COC(=O)c3ccccn3)c(C(=O)OC)[n+]([O-])c2c1.
What is the InChIKey of methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate?
The InChIKey is XTCOARMTGNTDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6/c1-3-27-12-7-8-13-16(10-12)22(25)17(19(24)26-2)15(21-13)11-28-18(23)14-6-4-5-9-20-14/h4-10H,3,11H2,1-2H3.
What are the key properties of methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate?
methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate has a molecular weight of 383.36 g/mol, XLogP of 1.81, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3809538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).