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

C18H14N4O2 — CID 627389

IUPAC4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
SMILESCc1ccc(-c2nnc(-c3ccc(C)cc3)c3c2no[n+]3[O-])cc1
InChIInChI=1S/C18H14N4O2/c1-11-3-7-13(8-4-11)15-17-18(22(23)24-21-17)16(20-19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyCLGTYCKUQDOGIL-UHFFFAOYSA-N
MW318.34 g/mol
LogP3.20
Rot. Bonds2

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

4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium (PubChem CID 627389) has the molecular formula C18H14N4O2 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium.

Molecular Properties

Compound Name4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
PubChem CID627389
Molecular FormulaC18H14N4O2
Molecular Weight318.34 g/mol
Exact Mass318.11
IUPAC Name4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
SMILESCc1ccc(-c2nnc(-c3ccc(C)cc3)c3c2no[n+]3[O-])cc1
InChIInChI=1S/C18H14N4O2/c1-11-3-7-13(8-4-11)15-17-18(22(23)24-21-17)16(20-19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3
InChIKeyCLGTYCKUQDOGIL-UHFFFAOYSA-N
XLogP3.20
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 53.20
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

8-Phenyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium-3-olate
CID 2737129
8-Phenyl[1,2,5]oxadiazolo[3,4-f]cinnoline 3-oxide
CID 6401684
4,5-Dinitroso-3,6-diphenylpyridazine
CID 243494
4,7-Bis(4-chlorophenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 623096
4,7-Diphenyl(1,2,5)oxadiazolo(3,4-d)pyridazine
CID 346488
4,7-Diphenyl[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 351287
4,7-Bis(4-fluorophenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 617300
4,7-Bis(3-nitrophenyl)[1,2,5]oxadiazolo[3,4-d]pyridazine 1-oxide
CID 11834682
4,7-Diphenyl[1,2,5]thiadiazolo[3,4-d]pyridazine
CID 780413
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-Dinaphthalen-1-yl-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium
CID 593276

Frequently Asked Questions

What is the IUPAC name of 4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The IUPAC name of 4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium (CID 627389) is 4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium.
What is the SMILES notation for 4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The canonical SMILES for 4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium is Cc1ccc(-c2nnc(-c3ccc(C)cc3)c3c2no[n+]3[O-])cc1.
What is the InChIKey of 4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
The InChIKey is CLGTYCKUQDOGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2/c1-11-3-7-13(8-4-11)15-17-18(22(23)24-21-17)16(20-19-15)14-9-5-12(2)6-10-14/h3-10H,1-2H3.
What are the key properties of 4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium?
4,7-bis(4-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium has a molecular weight of 318.34 g/mol, XLogP of 3.20, 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-methylphenyl)-3-oxido-[1,2,5]oxadiazolo[3,4-d]pyridazin-3-ium is sourced from PubChem (CID 627389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).