ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

C15H16N2O6 — CID 3792437

IUPACethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(COC(=O)COC)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C15H16N2O6/c1-3-22-15(19)14-11(8-23-13(18)9-21-2)16-10-6-4-5-7-12(10)17(14)20/h4-7H,3,8-9H2,1-2H3
InChIKeyJYHNUEFZZLPIHF-UHFFFAOYSA-N
MW320.30 g/mol
LogP0.73
Rot. Bonds6

About ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate

ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (PubChem CID 3792437) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
PubChem CID3792437
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Nameethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
SMILESCCOC(=O)c1c(COC(=O)COC)nc2ccccc2[n+]1[O-]
InChIInChI=1S/C15H16N2O6/c1-3-22-15(19)14-11(8-23-13(18)9-21-2)16-10-6-4-5-7-12(10)17(14)20/h4-7H,3,8-9H2,1-2H3
InChIKeyJYHNUEFZZLPIHF-UHFFFAOYSA-N
XLogP0.73
TPSA101.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 50.73
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

ethyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 588623
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 4-ethoxybenzoate
CID 3781386
(3-benzoyl-6,7-dichloro-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxyacetate
CID 5096604
methyl 3-methyl-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 14517505
(3-acetyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 3,4-dimethoxybenzoate
CID 2016330
(3-benzoyl-4-oxidoquinoxalin-4-ium-2-yl)methyl 2-methoxybenzoate
CID 4320169
ethyl 7-ethoxy-3-[(4-methylbenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3796441
ethyl 7-methoxy-3-[(3-nitrobenzoyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate
CID 3797395
methyl 7-ethoxy-1-oxido-3-(pyridine-2-carbonyloxymethyl)quinoxalin-1-ium-2-carboxylate
CID 3809538
diethyl 1-oxidoquinolin-1-ium-2,3-dicarboxylate
CID 13351919
(3-benzoyl-6-methoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl propanoate
CID 3605758
(3-acetyl-6-ethoxy-4-oxidoquinoxalin-4-ium-2-yl)methyl benzoate
CID 2043744

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The IUPAC name of ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate (CID 3792437) is ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is CCOC(=O)c1c(COC(=O)COC)nc2ccccc2[n+]1[O-].
What is the InChIKey of ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
The InChIKey is JYHNUEFZZLPIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-3-22-15(19)14-11(8-23-13(18)9-21-2)16-10-6-4-5-7-12(10)17(14)20/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate?
ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate has a molecular weight of 320.30 g/mol, XLogP of 0.73, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-methoxyacetyl)oxymethyl]-1-oxidoquinoxalin-1-ium-2-carboxylate is sourced from PubChem (CID 3792437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).