9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium

C9H8N4O2 — CID 609180

IUPAC9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
SMILESCc1cnnc2c1-c1no[n+]([O-])c1CC2
InChIInChI=1S/C9H8N4O2/c1-5-4-10-11-6-2-3-7-9(8(5)6)12-15-13(7)14/h4H,2-3H2,1H3
InChIKeyRZSNSTKJTJPAEV-UHFFFAOYSA-N
MW204.19 g/mol
LogP0.17
Rot. Bonds

About 9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium

9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium (PubChem CID 609180) has the molecular formula C9H8N4O2 and a molecular weight of 204.19 g/mol. Its IUPAC name is 9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium.

Molecular Properties

Compound Name9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
PubChem CID609180
Molecular FormulaC9H8N4O2
Molecular Weight204.19 g/mol
Exact Mass204.06
IUPAC Name9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
SMILESCc1cnnc2c1-c1no[n+]([O-])c1CC2
InChIInChI=1S/C9H8N4O2/c1-5-4-10-11-6-2-3-7-9(8(5)6)12-15-13(7)14/h4H,2-3H2,1H3
InChIKeyRZSNSTKJTJPAEV-UHFFFAOYSA-N
XLogP0.17
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 50.17
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 9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The IUPAC name of 9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium (CID 609180) is 9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium.
What is the SMILES notation for 9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The canonical SMILES for 9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium is Cc1cnnc2c1-c1no[n+]([O-])c1CC2.
What is the InChIKey of 9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The InChIKey is RZSNSTKJTJPAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2/c1-5-4-10-11-6-2-3-7-9(8(5)6)12-15-13(7)14/h4H,2-3H2,1H3.
What are the key properties of 9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium has a molecular weight of 204.19 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-oxido-4,5-dihydro-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium is sourced from PubChem (CID 609180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).