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

C14H10N4O2 — CID 2737129

IUPAC3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
SMILES[O-][n+]1onc2c1CCc1nnc(-c3ccccc3)cc1-2
InChIInChI=1S/C14H10N4O2/c19-18-13-7-6-11-10(14(13)17-20-18)8-12(16-15-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyGFEMPVPBJKWUBS-UHFFFAOYSA-N
MW266.26 g/mol
LogP1.53
Rot. Bonds1

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

3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium (PubChem CID 2737129) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium.

Molecular Properties

Compound Name3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
PubChem CID2737129
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
SMILES[O-][n+]1onc2c1CCc1nnc(-c3ccccc3)cc1-2
InChIInChI=1S/C14H10N4O2/c19-18-13-7-6-11-10(14(13)17-20-18)8-12(16-15-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyGFEMPVPBJKWUBS-UHFFFAOYSA-N
XLogP1.53
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 51.53
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-Methyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline 3-oxide
CID 382421
7-(4-Methylphenyl)-3,6-dioxido-4,5-dihydrotriazolo[4,5-e][2,1,3]benzoxadiazole-3,6-diium
CID 650038
8-Methyl-1,2,5-oxadiazolo[4,3-f]cinnolin-3-oxide
CID 2736920
8-Phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnoline
CID 2837746
8-Phenyl[1,2,5]oxadiazolo[3,4-f]cinnoline
CID 2837747
8-Phenyl[1,2,5]oxadiazolo[3,4-f]cinnoline 3-oxide
CID 6401684
8-Methyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline
CID 3246751
3-Oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
CID 548516
4,5-Dihydro(1,2,5)oxadiazolo(3,4-f)cinnoline
CID 599957
9-Methyl-4,5-dihydro[1,2,5]oxadiazolo[3,4-f]cinnoline 3-oxide
CID 609180
4,5,8,9,10,11-Hexahydro-2-oxa-1,3,6,7-tetraaza-cyclopenta[c]phenanthrene
CID 652421
[1,2,5]Oxadiazolo[3,4-d]pyridazine, diphenyl-, 1-oxide
CID 351287

Frequently Asked Questions

What is the IUPAC name of 3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The IUPAC name of 3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium (CID 2737129) is 3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium.
What is the SMILES notation for 3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The canonical SMILES for 3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium is [O-][n+]1onc2c1CCc1nnc(-c3ccccc3)cc1-2.
What is the InChIKey of 3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The InChIKey is GFEMPVPBJKWUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c19-18-13-7-6-11-10(14(13)17-20-18)8-12(16-15-11)9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of 3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
3-oxido-8-phenyl-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium has a molecular weight of 266.26 g/mol, XLogP of 1.53, 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-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium is sourced from PubChem (CID 2737129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).