[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate

C16H13N3O5 — CID 2413361

IUPAC[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C1CN(C(=O)COC(=O)c2ccc[n+]([O-])c2)c2ccccc2N1
InChIInChI=1S/C16H13N3O5/c20-14-9-19(13-6-2-1-5-12(13)17-14)15(21)10-24-16(22)11-4-3-7-18(23)8-11/h1-8H,9-10H2,(H,17,20)
InChIKeyLCXGCXBKDZZSBL-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.46
Rot. Bonds3

About [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate

[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 2413361) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID2413361
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C1CN(C(=O)COC(=O)c2ccc[n+]([O-])c2)c2ccccc2N1
InChIInChI=1S/C16H13N3O5/c20-14-9-19(13-6-2-1-5-12(13)17-14)15(21)10-24-16(22)11-4-3-7-18(23)8-11/h1-8H,9-10H2,(H,17,20)
InChIKeyLCXGCXBKDZZSBL-UHFFFAOYSA-N
XLogP0.46
TPSA102.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate (CID 2413361) is [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate is O=C1CN(C(=O)COC(=O)c2ccc[n+]([O-])c2)c2ccccc2N1.
What is the InChIKey of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is LCXGCXBKDZZSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-14-9-19(13-6-2-1-5-12(13)17-14)15(21)10-24-16(22)11-4-3-7-18(23)8-11/h1-8H,9-10H2,(H,17,20).
What are the key properties of [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate?
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 327.30 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 2413361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).