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

C8H5N3O4 — CID 134105251

IUPAC4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])c1cccc(-c2c[n+]([O-])on2)c1
InChIInChI=1S/C8H5N3O4/c12-10-5-8(9-15-10)6-2-1-3-7(4-6)11(13)14/h1-5H
InChIKeyLCPDIXZTGGGYDF-UHFFFAOYSA-N
MW207.15 g/mol
LogP0.88
Rot. Bonds2

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

4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 134105251) has the molecular formula C8H5N3O4 and a molecular weight of 207.15 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID134105251
Molecular FormulaC8H5N3O4
Molecular Weight207.15 g/mol
Exact Mass207.03
IUPAC Name4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])c1cccc(-c2c[n+]([O-])on2)c1
InChIInChI=1S/C8H5N3O4/c12-10-5-8(9-15-10)6-2-1-3-7(4-6)11(13)14/h1-5H
InChIKeyLCPDIXZTGGGYDF-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
2,4-bis(3-nitrophenyl)-1,3-thiazole
CID 45142332
4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
CID 11834682
5-methoxy-3-(3-nitrophenyl)-1,2-oxazole
CID 154683649
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 2774286
4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine
CID 54458000
4-(3-nitrophenyl)-2-phenyl-1,3-thiazole
CID 847322
2-(3-fluorophenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8964938
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
2,6-bis(3-fluorophenyl)-4-nitropyridine
CID 46313659
[6-(3-nitrophenyl)-3-pyridinyl]methanol
CID 24729921

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 134105251) is 4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium is O=[N+]([O-])c1cccc(-c2c[n+]([O-])on2)c1.
What is the InChIKey of 4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is LCPDIXZTGGGYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3O4/c12-10-5-8(9-15-10)6-2-1-3-7(4-6)11(13)14/h1-5H.
What are the key properties of 4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
4-(3-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 4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 134105251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).