4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium

C16H8N6O6 — CID 11834682

IUPAC4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
SMILESO=[N+]([O-])c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)c3c2no[n+]3[O-])c1
InChIInChI=1S/C16H8N6O6/c23-20(24)11-5-1-3-9(7-11)13-15-16(22(27)28-19-15)14(18-17-13)10-4-2-6-12(8-10)21(25)26/h1-8H
InChIKeyQDJDZBCLHMUXGJ-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.40
Rot. Bonds4

About 4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium

4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium (PubChem CID 11834682) has the molecular formula C16H8N6O6 and a molecular weight of 380.28 g/mol. Its IUPAC name is 4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium.

Molecular Properties

Compound Name4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
PubChem CID11834682
Molecular FormulaC16H8N6O6
Molecular Weight380.28 g/mol
Exact Mass380.05
IUPAC Name4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
SMILESO=[N+]([O-])c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)c3c2no[n+]3[O-])c1
InChIInChI=1S/C16H8N6O6/c23-20(24)11-5-1-3-9(7-11)13-15-16(22(27)28-19-15)14(18-17-13)10-4-2-6-12(8-10)21(25)26/h1-8H
InChIKeyQDJDZBCLHMUXGJ-UHFFFAOYSA-N
XLogP2.40
TPSA165.03 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

4-(3-nitrophenyl)-2-oxido-1,2,5-oxadiazol-2-ium
CID 134105251
2,3-bis(3-nitrophenyl)quinoxaline
CID 71350595
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 2774286
2-(3,5-dinitrophenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 21205474
2-(4-methylphenyl)-5-(3-nitrophenyl)-1,3,4-oxadiazole
CID 785031
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
3-(3-nitrophenyl)-1H-pyrazine-2-thione
CID 106515750
3-(3-nitrophenyl)-1,2-oxazol-5-amine
CID 20983345
3-bromo-4-(3-nitrophenyl)-1,2,5-thiadiazole
CID 10755596
2-(3-nitrophenyl)pyridine-3,5-dicarbonitrile
CID 141046582
4-(3-nitrophenyl)-2,6-bis(1-oxidopyridin-1-ium-2-yl)pyridine
CID 54458000

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The IUPAC name of 4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium (CID 11834682) is 4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium.
What is the SMILES notation for 4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The canonical SMILES for 4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium is O=[N+]([O-])c1cccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)c3c2no[n+]3[O-])c1.
What is the InChIKey of 4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The InChIKey is QDJDZBCLHMUXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8N6O6/c23-20(24)11-5-1-3-9(7-11)13-15-16(22(27)28-19-15)14(18-17-13)10-4-2-6-12(8-10)21(25)26/h1-8H.
What are the key properties of 4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium has a molecular weight of 380.28 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(3-nitrophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium is sourced from PubChem (CID 11834682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).