5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium

C16H10N4O3 — CID 555556

IUPAC5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium
SMILES[O-][n+]1c(-c2ccccc2)c2nonc2c(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C16H10N4O3/c21-19-15(11-7-3-1-4-8-11)13-14(18-23-17-13)16(20(19)22)12-9-5-2-6-10-12/h1-10H
InChIKeyANMMMCOFQOHMPR-UHFFFAOYSA-N
MW306.28 g/mol
LogP1.82
Rot. Bonds2

About 5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium

5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium (PubChem CID 555556) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium.

Molecular Properties

Compound Name5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium
PubChem CID555556
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium
SMILES[O-][n+]1c(-c2ccccc2)c2nonc2c(-c2ccccc2)[n+]1[O-]
InChIInChI=1S/C16H10N4O3/c21-19-15(11-7-3-1-4-8-11)13-14(18-23-17-13)16(20(19)22)12-9-5-2-6-10-12/h1-10H
InChIKeyANMMMCOFQOHMPR-UHFFFAOYSA-N
XLogP1.82
TPSA92.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium?
The IUPAC name of 5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium (CID 555556) is 5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium.
What is the SMILES notation for 5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium?
The canonical SMILES for 5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium is [O-][n+]1c(-c2ccccc2)c2nonc2c(-c2ccccc2)[n+]1[O-].
What is the InChIKey of 5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium?
The InChIKey is ANMMMCOFQOHMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c21-19-15(11-7-3-1-4-8-11)13-14(18-23-17-13)16(20(19)22)12-9-5-2-6-10-12/h1-10H.
What are the key properties of 5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium?
5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium has a molecular weight of 306.28 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dioxido-4,7-diphenyl-[1,2,5]oxadiazolo[3,4-d]pyridazine-5,6-diium is sourced from PubChem (CID 555556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).