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

C14H8N4O6 — CID 11267426

IUPAC3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])c1ccc(-c2no[n+]([O-])c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H8N4O6/c19-16(20)11-5-1-9(2-6-11)13-14(18(23)24-15-13)10-3-7-12(8-4-10)17(21)22/h1-8H
InChIKeyPIIJDKFUMKBHDS-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.46
Rot. Bonds4

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

3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium (PubChem CID 11267426) has the molecular formula C14H8N4O6 and a molecular weight of 328.24 g/mol. Its IUPAC name is 3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
PubChem CID11267426
Molecular FormulaC14H8N4O6
Molecular Weight328.24 g/mol
Exact Mass328.04
IUPAC Name3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
SMILESO=[N+]([O-])c1ccc(-c2no[n+]([O-])c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C14H8N4O6/c19-16(20)11-5-1-9(2-6-11)13-14(18(23)24-15-13)10-3-7-12(8-4-10)17(21)22/h1-8H
InChIKeyPIIJDKFUMKBHDS-UHFFFAOYSA-N
XLogP2.46
TPSA139.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The IUPAC name of 3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium (CID 11267426) is 3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium is O=[N+]([O-])c1ccc(-c2no[n+]([O-])c2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
The InChIKey is PIIJDKFUMKBHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O6/c19-16(20)11-5-1-9(2-6-11)13-14(18(23)24-15-13)10-3-7-12(8-4-10)17(21)22/h1-8H.
What are the key properties of 3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium?
3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium has a molecular weight of 328.24 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(4-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 11267426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).