1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one

C11H12N2O3 — CID 710920

IUPAC1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(C)[n+]([O-])c2ccccc21
InChIInChI=1S/C11H12N2O3/c1-3-16-13-10-7-5-4-6-9(10)12(15)8(2)11(13)14/h4-7H,3H2,1-2H3
InChIKeyJSLZGPONLCARCK-UHFFFAOYSA-N
MW220.23 g/mol
LogP0.39
Rot. Bonds2

About 1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one

1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one (PubChem CID 710920) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one
PubChem CID710920
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(C)[n+]([O-])c2ccccc21
InChIInChI=1S/C11H12N2O3/c1-3-16-13-10-7-5-4-6-9(10)12(15)8(2)11(13)14/h4-7H,3H2,1-2H3
InChIKeyJSLZGPONLCARCK-UHFFFAOYSA-N
XLogP0.39
TPSA58.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 50.39
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one?
The IUPAC name of 1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one (CID 710920) is 1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one.
What is the SMILES notation for 1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one?
The canonical SMILES for 1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one is CCOn1c(=O)c(C)[n+]([O-])c2ccccc21.
What is the InChIKey of 1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one?
The InChIKey is JSLZGPONLCARCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-3-16-13-10-7-5-4-6-9(10)12(15)8(2)11(13)14/h4-7H,3H2,1-2H3.
What are the key properties of 1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one?
1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one has a molecular weight of 220.23 g/mol, XLogP of 0.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-methyl-4-oxidoquinoxalin-4-ium-2-one is sourced from PubChem (CID 710920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).