3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium

C8H5N3O4 — CID 159746972

IUPAC3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])c1ccc(-c2cno[n+]2[O-])cc1
InChIInChI=1S/C8H5N3O4/c12-10(13)7-3-1-6(2-4-7)8-5-9-15-11(8)14/h1-5H
InChIKeyNDDVACUBJRKYKU-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.88
Rot. Bonds2

About 3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium

3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 159746972) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID159746972
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])c1ccc(-c2cno[n+]2[O-])cc1
InChIInChI=1S/C8H5N3O4/c12-10(13)7-3-1-6(2-4-7)8-5-9-15-11(8)14/h1-5H
InChIKeyNDDVACUBJRKYKU-UHFFFAOYSA-N
XLogP0.88
TPSA96.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.15
LogP ≤ 50.88
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 3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 159746972) is 3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium is O=[N+]([O-])c1ccc(-c2cno[n+]2[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is NDDVACUBJRKYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-10(13)7-3-1-6(2-4-7)8-5-9-15-11(8)14/h1-5H.
What are the key properties of 3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 207.15 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 159746972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).