3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium

C14H8N4O2 — CID 6401684

IUPAC3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
SMILES[O-][n+]1onc2c3cc(-c4ccccc4)nnc3ccc21
InChIInChI=1S/C14H8N4O2/c19-18-13-7-6-11-10(14(13)17-20-18)8-12(16-15-11)9-4-2-1-3-5-9/h1-8H
InChIKeyXUNOBGQFCQNOPJ-UHFFFAOYSA-N
MW264.24 g/mol
LogP2.07
Rot. Bonds1

About 3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium

3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium (PubChem CID 6401684) has the molecular formula C14H8N4O2 and a molecular weight of 264.24 g/mol. Its IUPAC name is 3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium.

Molecular Properties

Compound Name3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
PubChem CID6401684
Molecular FormulaC14H8N4O2
Molecular Weight264.24 g/mol
Exact Mass264.06
IUPAC Name3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
SMILES[O-][n+]1onc2c3cc(-c4ccccc4)nnc3ccc21
InChIInChI=1S/C14H8N4O2/c19-18-13-7-6-11-10(14(13)17-20-18)8-12(16-15-11)9-4-2-1-3-5-9/h1-8H
InChIKeyXUNOBGQFCQNOPJ-UHFFFAOYSA-N
XLogP2.07
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The IUPAC name of 3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium (CID 6401684) is 3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium.
What is the SMILES notation for 3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The canonical SMILES for 3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium is [O-][n+]1onc2c3cc(-c4ccccc4)nnc3ccc21.
What is the InChIKey of 3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The InChIKey is XUNOBGQFCQNOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2/c19-18-13-7-6-11-10(14(13)17-20-18)8-12(16-15-11)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium has a molecular weight of 264.24 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxido-8-phenyl-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium is sourced from PubChem (CID 6401684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).