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

C18H11N3O6 — CID 6096802

IUPAC7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
SMILESO=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c12
InChIInChI=1S/C18H11N3O6/c22-15-11-12(16(23)14-13(15)19-3-4-20-14)18(25)21(17(11)24)6-8-1-2-9-10(5-8)27-7-26-9/h1-5,19-20H,6-7H2
InChIKeyFKFCNJHQZVZBPY-UHFFFAOYSA-N
MW365.30 g/mol
LogP0.11
Rot. Bonds2

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

7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone (PubChem CID 6096802) has the molecular formula C18H11N3O6 and a molecular weight of 365.30 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone.

Molecular Properties

Compound Name7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
PubChem CID6096802
Molecular FormulaC18H11N3O6
Molecular Weight365.30 g/mol
Exact Mass365.06
IUPAC Name7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone
SMILESO=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c12
InChIInChI=1S/C18H11N3O6/c22-15-11-12(16(23)14-13(15)19-3-4-20-14)18(25)21(17(11)24)6-8-1-2-9-10(5-8)27-7-26-9/h1-5,19-20H,6-7H2
InChIKeyFKFCNJHQZVZBPY-UHFFFAOYSA-N
XLogP0.11
TPSA123.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 50.11
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-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The IUPAC name of 7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone (CID 6096802) is 7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone.
What is the SMILES notation for 7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The canonical SMILES for 7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone is O=c1c2[nH]cc[nH]c2c(=O)c2c(=O)n(Cc3ccc4c(c3)OCO4)c(=O)c12.
What is the InChIKey of 7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
The InChIKey is FKFCNJHQZVZBPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3O6/c22-15-11-12(16(23)14-13(15)19-3-4-20-14)18(25)21(17(11)24)6-8-1-2-9-10(5-8)27-7-26-9/h1-5,19-20H,6-7H2.
What are the key properties of 7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone?
7-(1,3-benzodioxol-5-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone has a molecular weight of 365.30 g/mol, XLogP of 0.11, 2 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-ylmethyl)-1,4-dihydropyrrolo[3,4-g]quinoxaline-5,6,8,9-tetrone is sourced from PubChem (CID 6096802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).