3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid

C16H12N2O5 — CID 54728573

IUPAC3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n([O-])c3ccccc3[n+]2=O)cc1
InChIInChI=1S/C16H12N2O5/c1-23-11-8-6-10(7-9-11)14-15(16(19)20)18(22)13-5-3-2-4-12(13)17(14)21/h2-9H,1H3,(H,19,20)
InChIKeyCBWPZLOPXNEXQO-UHFFFAOYSA-N
MW312.28 g/mol
LogP2.28
Rot. Bonds3

About 3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid

3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid (PubChem CID 54728573) has the molecular formula C16H12N2O5 and a molecular weight of 312.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid
PubChem CID54728573
Molecular FormulaC16H12N2O5
Molecular Weight312.28 g/mol
Exact Mass312.07
IUPAC Name3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid
SMILESCOc1ccc(-c2c(C(=O)O)n([O-])c3ccccc3[n+]2=O)cc1
InChIInChI=1S/C16H12N2O5/c1-23-11-8-6-10(7-9-11)14-15(16(19)20)18(22)13-5-3-2-4-12(13)17(14)21/h2-9H,1H3,(H,19,20)
InChIKeyCBWPZLOPXNEXQO-UHFFFAOYSA-N
XLogP2.28
TPSA97.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 52.28
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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Related Compounds

N-benzyl-7-methoxy-1-oxido-4-oxo-3-phenylquinoxalin-4-ium-2-carboxamide
CID 46944332
ethyl 3-(4-nitrophenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylate
CID 10784374
(E)-3-(4-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
CID 14210320
(1-hydroxy-4-oxo-3-phenylquinoxalin-4-ium-2-yl)-phenylmethanone
CID 126419138
(Z)-1-(4-methoxyphenyl)-2-(3-phenacylbenzotriazol-3-ium-1-yl)ethenolate
CID 177499500
3-(4-methylphenyl)-4-oxido-1-oxoquinoxalin-1-ium-2-carbonitrile
CID 11637673
(E)-3-(2-methoxyphenyl)-1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)prop-2-en-1-one
CID 74223184
4-(4-methoxyphenyl)-3-[4-[4-(4-methoxyphenyl)-5-oxido-2-phenyl-1,3-oxazol-3-ium-3-yl]phenyl]-2-phenyl-1,3-oxazol-3-ium-5-olate
CID 177472028
2-(4-methoxyphenyl)-1,3-dimethylbenzimidazol-3-ium
CID 755174
1-(3-methyl-4-oxido-1-oxoquinoxalin-1-ium-2-yl)-2-(4-methylpiperazin-1-yl)ethanone
CID 127044506
2-(4-methoxyphenyl)-1-methyl-4-phenylpyrrole-3-carboxylic acid
CID 3730701
1-(4-methoxyphenyl)-2-methylindole-3-carboxylic acid
CID 172684717

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid?
The IUPAC name of 3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid (CID 54728573) is 3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid?
The canonical SMILES for 3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid is COc1ccc(-c2c(C(=O)O)n([O-])c3ccccc3[n+]2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid?
The InChIKey is CBWPZLOPXNEXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O5/c1-23-11-8-6-10(7-9-11)14-15(16(19)20)18(22)13-5-3-2-4-12(13)17(14)21/h2-9H,1H3,(H,19,20).
What are the key properties of 3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid?
3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid has a molecular weight of 312.28 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-oxido-4-oxoquinoxalin-4-ium-2-carboxylic acid is sourced from PubChem (CID 54728573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).