2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one

C17H11N3O6 — CID 3304484

IUPAC2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one
SMILESO=C1C2=C(Nc3cc([N+](=O)[O-])ccc3N2)OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11N3O6/c21-15-14-17(19-11-6-9(20(22)23)2-3-10(11)18-14)26-16(15)8-1-4-12-13(5-8)25-7-24-12/h1-6,16,18-19H,7H2
InChIKeyTZSSHFKPCINBSC-UHFFFAOYSA-N
MW353.29 g/mol
LogP2.67
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one

2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one (PubChem CID 3304484) has the molecular formula C17H11N3O6 and a molecular weight of 353.29 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one
PubChem CID3304484
Molecular FormulaC17H11N3O6
Molecular Weight353.29 g/mol
Exact Mass353.06
IUPAC Name2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one
SMILESO=C1C2=C(Nc3cc([N+](=O)[O-])ccc3N2)OC1c1ccc2c(c1)OCO2
InChIInChI=1S/C17H11N3O6/c21-15-14-17(19-11-6-9(20(22)23)2-3-10(11)18-14)26-16(15)8-1-4-12-13(5-8)25-7-24-12/h1-6,16,18-19H,7H2
InChIKeyTZSSHFKPCINBSC-UHFFFAOYSA-N
XLogP2.67
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one (CID 3304484) is 2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one is O=C1C2=C(Nc3cc([N+](=O)[O-])ccc3N2)OC1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one?
The InChIKey is TZSSHFKPCINBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N3O6/c21-15-14-17(19-11-6-9(20(22)23)2-3-10(11)18-14)26-16(15)8-1-4-12-13(5-8)25-7-24-12/h1-6,16,18-19H,7H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one?
2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one has a molecular weight of 353.29 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-7-nitro-4,9-dihydrofuro[3,2-b]quinoxalin-3-one is sourced from PubChem (CID 3304484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).