7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone

C17H9N3O6 — CID 6096801

IUPAC7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
SMILESO=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(-c3ccc4c(c3)OCO4)c(=O)c12
InChIInChI=1S/C17H9N3O6/c21-14-10-11(15(22)13-12(14)18-3-4-19-13)17(24)20(16(10)23)7-1-2-8-9(5-7)26-6-25-8/h1-5,18-19H,6H2
InChIKeyYUDCDSHADUJZIO-UHFFFAOYSA-N
MW351.27 g/mol
LogP0.05
Rot. Bonds1

About 7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone

7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone (PubChem CID 6096801) has the molecular formula C17H9N3O6 and a molecular weight of 351.27 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
PubChem CID6096801
Molecular FormulaC17H9N3O6
Molecular Weight351.27 g/mol
Exact Mass351.05
IUPAC Name7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
SMILESO=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(-c3ccc4c(c3)OCO4)c(=O)c12
InChIInChI=1S/C17H9N3O6/c21-14-10-11(15(22)13-12(14)18-3-4-19-13)17(24)20(16(10)23)7-1-2-8-9(5-7)26-6-25-8/h1-5,18-19H,6H2
InChIKeyYUDCDSHADUJZIO-UHFFFAOYSA-N
XLogP0.05
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The IUPAC name of 7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone (CID 6096801) is 7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone.
What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone is O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(-c3ccc4c(c3)OCO4)c(=O)c12.
What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The InChIKey is YUDCDSHADUJZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9N3O6/c21-14-10-11(15(22)13-12(14)18-3-4-19-13)17(24)20(16(10)23)7-1-2-8-9(5-7)26-6-25-8/h1-5,18-19H,6H2.
What are the key properties of 7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone has a molecular weight of 351.27 g/mol, XLogP of 0.05, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-5-yl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone is sourced from PubChem (CID 6096801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).