4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium

C6H3N3O4 — CID 29244

IUPAC4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILESO=[N+]([O-])c1cccc2c1no[n+]2[O-]
InChIInChI=1S/C6H3N3O4/c10-8(11)4-2-1-3-5-6(4)7-13-9(5)12/h1-3H
InChIKeyXUCKCDGEIRMZPM-UHFFFAOYSA-N
MW181.11 g/mol
LogP0.37
Rot. Bonds1

About 4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium

4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium (PubChem CID 29244) has the molecular formula C6H3N3O4 and a molecular weight of 181.11 g/mol. Its IUPAC name is 4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium.

Molecular Properties

Compound Name4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium
PubChem CID29244
Molecular FormulaC6H3N3O4
Molecular Weight181.11 g/mol
Exact Mass181.01
IUPAC Name4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium
SMILESO=[N+]([O-])c1cccc2c1no[n+]2[O-]
InChIInChI=1S/C6H3N3O4/c10-8(11)4-2-1-3-5-6(4)7-13-9(5)12/h1-3H
InChIKeyXUCKCDGEIRMZPM-UHFFFAOYSA-N
XLogP0.37
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.11
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxido-2,1,3-benzoxadiazol-1-ium?
The IUPAC name of 4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium (CID 29244) is 4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium.
What is the SMILES notation for 4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium?
The canonical SMILES for 4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium is O=[N+]([O-])c1cccc2c1no[n+]2[O-].
What is the InChIKey of 4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium?
The InChIKey is XUCKCDGEIRMZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3N3O4/c10-8(11)4-2-1-3-5-6(4)7-13-9(5)12/h1-3H.
What are the key properties of 4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium?
4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium has a molecular weight of 181.11 g/mol, XLogP of 0.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-oxido-2,1,3-benzoxadiazol-1-ium is sourced from PubChem (CID 29244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).