[4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate

C18H14N3O4+ — CID 173284641

IUPAC[4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3C=[NH+]c4ccccc4N3C2=O)cc1
InChIInChI=1S/C18H13N3O4/c1-11(22)25-13-8-6-12(7-9-13)20-17(23)16-10-19-14-4-2-3-5-15(14)21(16)18(20)24/h2-10,16H,1H3/p+1
InChIKeyFAUKYXGXWFPJDJ-UHFFFAOYSA-O
MW336.33 g/mol
LogP0.75
Rot. Bonds2

About [4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate

[4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate (PubChem CID 173284641) has the molecular formula C18H14N3O4+ and a molecular weight of 336.33 g/mol. Its IUPAC name is [4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate
PubChem CID173284641
Molecular FormulaC18H14N3O4+
Molecular Weight336.33 g/mol
Exact Mass336.10
IUPAC Name[4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(N2C(=O)C3C=[NH+]c4ccccc4N3C2=O)cc1
InChIInChI=1S/C18H13N3O4/c1-11(22)25-13-8-6-12(7-9-13)20-17(23)16-10-19-14-4-2-3-5-15(14)21(16)18(20)24/h2-10,16H,1H3/p+1
InChIKeyFAUKYXGXWFPJDJ-UHFFFAOYSA-O
XLogP0.75
TPSA80.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-(4-methoxyphenyl)-3aH-imidazo[1,5-a]quinoxaline-1,3-dione
CID 173284648
[4-[13-(4-acetyloxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]phenyl] acetate
CID 4064457
[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl] acetate
CID 1331660
[4-[(10S,11S,15R,16S)-13-(4-acetyloxyphenyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraene-16-carbonyl]phenyl] acetate
CID 100845746
2-(4-ethoxyphenyl)-3aH-imidazo[1,5-a]quinoxaline-1,3-dione
CID 173284470
[4-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl] acetate
CID 6543113
[4-(4,5,6,7-tetrabromo-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 21239852
[4-[(3aR,4S,7S,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 98119265
[4-[(10R,11R,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
CID 6585218
[4-[(10S,11S,15R,16S)-16-(4-chlorobenzoyl)-12,14-dioxo-1,13-diazatetracyclo[8.6.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-13-yl]phenyl] acetate
CID 51443745
[4-[2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 4913643
[4-[(3S)-2,5-dioxo-3-(4-phenylpiperazin-1-yl)pyrrolidin-1-yl]phenyl] acetate
CID 1239119

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate?
The IUPAC name of [4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate (CID 173284641) is [4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate.
What is the SMILES notation for [4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate?
The canonical SMILES for [4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate is CC(=O)Oc1ccc(N2C(=O)C3C=[NH+]c4ccccc4N3C2=O)cc1.
What is the InChIKey of [4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate?
The InChIKey is FAUKYXGXWFPJDJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H13N3O4/c1-11(22)25-13-8-6-12(7-9-13)20-17(23)16-10-19-14-4-2-3-5-15(14)21(16)18(20)24/h2-10,16H,1H3/p+1.
What are the key properties of [4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate?
[4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate has a molecular weight of 336.33 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dioxo-3aH-imidazo[1,5-a]quinoxalin-5-ium-2-yl)phenyl] acetate is sourced from PubChem (CID 173284641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).