1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one

C17H16N2O4 — CID 660207

IUPAC1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21
InChIInChI=1S/C17H16N2O4/c1-3-23-19-15-7-5-4-6-14(15)18(21)16(17(19)20)12-8-10-13(22-2)11-9-12/h4-11H,3H2,1-2H3
InChIKeyBUASXNIJKNUJMO-UHFFFAOYSA-N
MW312.33 g/mol
LogP1.76
Rot. Bonds4

About 1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one

1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one (PubChem CID 660207) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is 1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one
PubChem CID660207
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one
SMILESCCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21
InChIInChI=1S/C17H16N2O4/c1-3-23-19-15-7-5-4-6-14(15)18(21)16(17(19)20)12-8-10-13(22-2)11-9-12/h4-11H,3H2,1-2H3
InChIKeyBUASXNIJKNUJMO-UHFFFAOYSA-N
XLogP1.76
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one?
The IUPAC name of 1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one (CID 660207) is 1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one.
What is the SMILES notation for 1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one?
The canonical SMILES for 1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one is CCOn1c(=O)c(-c2ccc(OC)cc2)[n+]([O-])c2ccccc21.
What is the InChIKey of 1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one?
The InChIKey is BUASXNIJKNUJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-3-23-19-15-7-5-4-6-14(15)18(21)16(17(19)20)12-8-10-13(22-2)11-9-12/h4-11H,3H2,1-2H3.
What are the key properties of 1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one?
1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one has a molecular weight of 312.33 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-3-(4-methoxyphenyl)-4-oxidoquinoxalin-4-ium-2-one is sourced from PubChem (CID 660207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).