4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium

C6HN5O6 — CID 5170124

IUPAC4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium
SMILESO=[N+]([O-])c1cc2c(no[n+]2[O-])c2c1no[n+]2[O-]
InChIInChI=1S/C6HN5O6/c12-9(13)2-1-3-5(8-16-10(3)14)6-4(2)7-17-11(6)15/h1H
InChIKeyUZZCSVAQNWFVQL-UHFFFAOYSA-N
MW239.10 g/mol
LogP-0.86
Rot. Bonds1

About 4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium

4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium (PubChem CID 5170124) has the molecular formula C6HN5O6 and a molecular weight of 239.10 g/mol. Its IUPAC name is 4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium.

Molecular Properties

Compound Name4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium
PubChem CID5170124
Molecular FormulaC6HN5O6
Molecular Weight239.10 g/mol
Exact Mass238.99
IUPAC Name4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium
SMILESO=[N+]([O-])c1cc2c(no[n+]2[O-])c2c1no[n+]2[O-]
InChIInChI=1S/C6HN5O6/c12-9(13)2-1-3-5(8-16-10(3)14)6-4(2)7-17-11(6)15/h1H
InChIKeyUZZCSVAQNWFVQL-UHFFFAOYSA-N
XLogP-0.86
TPSA149.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.10
LogP ≤ 5-0.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'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 4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium?
The IUPAC name of 4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium (CID 5170124) is 4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium.
What is the SMILES notation for 4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium?
The canonical SMILES for 4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium is O=[N+]([O-])c1cc2c(no[n+]2[O-])c2c1no[n+]2[O-].
What is the InChIKey of 4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium?
The InChIKey is UZZCSVAQNWFVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6HN5O6/c12-9(13)2-1-3-5(8-16-10(3)14)6-4(2)7-17-11(6)15/h1H.
What are the key properties of 4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium?
4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium has a molecular weight of 239.10 g/mol, XLogP of -0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,6-dioxido-[1,2,5]oxadiazolo[3,4-g][2,1,3]benzoxadiazole-1,6-diium is sourced from PubChem (CID 5170124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).