2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione

C19H17N3O3+2 — CID 56622718

IUPAC2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione
SMILESCCOc1ccc(N2C(=O)c3c[n+](C)c4ccccc4[n+]3C2=O)cc1
InChIInChI=1S/C19H17N3O3/c1-3-25-14-10-8-13(9-11-14)21-18(23)17-12-20(2)15-6-4-5-7-16(15)22(17)19(21)24/h4-12H,3H2,1-2H3/q+2
InChIKeyAQKLAQYNQDFEGY-UHFFFAOYSA-N
MW335.36 g/mol
LogP1.98
Rot. Bonds3

About 2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione

2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione (PubChem CID 56622718) has the molecular formula C19H17N3O3+2 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione
PubChem CID56622718
Molecular FormulaC19H17N3O3+2
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione
SMILESCCOc1ccc(N2C(=O)c3c[n+](C)c4ccccc4[n+]3C2=O)cc1
InChIInChI=1S/C19H17N3O3/c1-3-25-14-10-8-13(9-11-14)21-18(23)17-12-20(2)15-6-4-5-7-16(15)22(17)19(21)24/h4-12H,3H2,1-2H3/q+2
InChIKeyAQKLAQYNQDFEGY-UHFFFAOYSA-N
XLogP1.98
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-ethoxyphenyl)-7,8-dimethylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione
CID 123972806
ethyl 2-(4-ethoxyphenyl)-1,3-dioxoimidazo[1,5-a]quinoxaline-5,10-diium-8-carboxylate
CID 123169977
2-phenylimidazo[1,5-a]quinoxalin-10-ium-1,3-dione
CID 56612331
(3aR,4S,7R,7aR)-2-(4-ethoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 98171061
(5E)-3-(4-ethoxyphenyl)-5-[3-(4-ethoxyphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6388432
1-(4-ethoxyphenyl)-4-(2-methylphenyl)sulfonylpiperazine
CID 113077498
3-(4-ethoxyanilino)-4-phenyl-1-(4-pyrrolidin-1-ylphenyl)pyrrole-2,5-dione
CID 110594075
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
3-(4-ethoxyphenyl)-1-phenyl-4-sulfanylideneimidazolidin-2-one
CID 11392810
[(3R,4R)-4-benzoyloxy-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 126299270
2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2853944
(3aR,7aR)-2-(4-ethoxyphenyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 872279

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione?
The IUPAC name of 2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione (CID 56622718) is 2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione?
The canonical SMILES for 2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione is CCOc1ccc(N2C(=O)c3c[n+](C)c4ccccc4[n+]3C2=O)cc1.
What is the InChIKey of 2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione?
The InChIKey is AQKLAQYNQDFEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-3-25-14-10-8-13(9-11-14)21-18(23)17-12-20(2)15-6-4-5-7-16(15)22(17)19(21)24/h4-12H,3H2,1-2H3/q+2.
What are the key properties of 2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione?
2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione has a molecular weight of 335.36 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-5-methylimidazo[1,5-a]quinoxaline-5,10-diium-1,3-dione is sourced from PubChem (CID 56622718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).