3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one

C16H14N2O4 — CID 948254

IUPAC3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one
SMILESCCOc1ccc(-c2c(=O)n(O)c3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C16H14N2O4/c1-2-22-12-9-7-11(8-10-12)15-16(19)18(21)14-6-4-3-5-13(14)17(15)20/h3-10,21H,2H2,1H3
InChIKeyMNTAUQXUFRYRDE-UHFFFAOYSA-N
MW298.30 g/mol
LogP1.94
Rot. Bonds3

About 3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one

3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one (PubChem CID 948254) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one
PubChem CID948254
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one
SMILESCCOc1ccc(-c2c(=O)n(O)c3ccccc3[n+]2[O-])cc1
InChIInChI=1S/C16H14N2O4/c1-2-22-12-9-7-11(8-10-12)15-16(19)18(21)14-6-4-3-5-13(14)17(15)20/h3-10,21H,2H2,1H3
InChIKeyMNTAUQXUFRYRDE-UHFFFAOYSA-N
XLogP1.94
TPSA78.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
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': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Caroverine
CID 65709
3-[(4-Methoxyphenyl)methyl]-2(1H)-quinoxalinone
CID 9269643
Caroverine Hydrochloride
CID 3043582
1-hydroxy-3-(4-propoxyphenyl)-2(1H)-quinoxalinone 4-oxide
CID 2987853
3-(2,5-dimethoxyphenyl)-1-ethoxy-2(1H)-quinoxalinone 4-oxide
CID 2992374
1-hydroxy-3-(4-phenoxyphenyl)quinoxalin-2(1H)-one 4-oxide
CID 946915
3-(4-methoxyphenyl)-1-(prop-2-en-1-yloxy)quinoxalin-2(1H)-one 4-oxide
CID 660071
1-ethoxy-3-(4-methoxyphenyl)quinoxalin-2(1H)-one 4-oxide
CID 660207
3-(3,4-dimethoxyphenyl)-1-ethoxyquinoxalin-2(1H)-one 4-oxide
CID 940323
3-(3,4-Dimethoxyphenyl)-4-oxido-1-prop-2-enoxyquinoxalin-4-ium-2-one
CID 1931756
1-[(4-nitrobenzyl)oxy]-3-(4-propoxyphenyl)-2(1H)-quinoxalinone 4-oxide
CID 2199211
3-[4-(3-methylbutoxy)phenyl]-1-[(4-nitrobenzyl)oxy]-2(1H)-quinoxalinone 4-oxide
CID 2217718

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one?
The IUPAC name of 3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one (CID 948254) is 3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one is CCOc1ccc(-c2c(=O)n(O)c3ccccc3[n+]2[O-])cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one?
The InChIKey is MNTAUQXUFRYRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-2-22-12-9-7-11(8-10-12)15-16(19)18(21)14-6-4-3-5-13(14)17(15)20/h3-10,21H,2H2,1H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one?
3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one has a molecular weight of 298.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-hydroxy-4-oxidoquinoxalin-4-ium-2-one is sourced from PubChem (CID 948254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).