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

C16H8Cl2N4O2 — CID 623096

IUPAC4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
SMILES[O-][n+]1onc2c(-c3ccc(Cl)cc3)nnc(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C16H8Cl2N4O2/c17-11-5-1-9(2-6-11)13-15-16(22(23)24-21-15)14(20-19-13)10-3-7-12(18)8-4-10/h1-8H
InChIKeyNMICMWMGWGNBBB-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.89
Rot. Bonds2

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

4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium (PubChem CID 623096) has the molecular formula C16H8Cl2N4O2 and a molecular weight of 359.17 g/mol. Its IUPAC name is 4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium.

Molecular Properties

Compound Name4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
PubChem CID623096
Molecular FormulaC16H8Cl2N4O2
Molecular Weight359.17 g/mol
Exact Mass358.00
IUPAC Name4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
SMILES[O-][n+]1onc2c(-c3ccc(Cl)cc3)nnc(-c3ccc(Cl)cc3)c21
InChIInChI=1S/C16H8Cl2N4O2/c17-11-5-1-9(2-6-11)13-15-16(22(23)24-21-15)14(20-19-13)10-3-7-12(18)8-4-10/h1-8H
InChIKeyNMICMWMGWGNBBB-UHFFFAOYSA-N
XLogP3.89
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}

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Related Compounds

4,7-Diphenyl(1,2,5)oxadiazolo(3,4-d)pyridazine
CID 346488
[1,2,5]Oxadiazolo[3,4-d]pyridazine, diphenyl-, 1-oxide
CID 351287
4,7-Bis(4-fluorophenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 617300
Bis(3,4-dichlorophenyl)-[1,2,5]oxadiazolo[3,4-D]pyridazin-1-ium-1-olate
CID 1515137
4,7-Bis(3-nitrophenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 11834682
4,7-Bis(4-nitrophenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 257616
5,6-Dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium
CID 555556
4,7-Bis(3-methylphenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 627388
4,7-Bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
CID 627389
4H-Pyrazol-4-one, 3-(4-chlorophenyl)-5-phenyl-, oxime, 1,2-dioxide
CID 12294406
3,5,6-Trioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-3,5,6-triium
CID 136797982

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The IUPAC name of 4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium (CID 623096) is 4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium.
What is the SMILES notation for 4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The canonical SMILES for 4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium is [O-][n+]1onc2c(-c3ccc(Cl)cc3)nnc(-c3ccc(Cl)cc3)c21.
What is the InChIKey of 4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The InChIKey is NMICMWMGWGNBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2N4O2/c17-11-5-1-9(2-6-11)13-15-16(22(23)24-21-15)14(20-19-13)10-3-7-12(18)8-4-10/h1-8H.
What are the key properties of 4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium has a molecular weight of 359.17 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(4-chlorophenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium is sourced from PubChem (CID 623096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).