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

C9H6N4O2 — CID 6401665

IUPAC9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
SMILESCc1cnnc2ccc3c(no[n+]3[O-])c12
InChIInChI=1S/C9H6N4O2/c1-5-4-10-11-6-2-3-7-9(8(5)6)12-15-13(7)14/h2-4H,1H3
InChIKeyDUPOJEFGKLHECH-UHFFFAOYSA-N
MW202.17 g/mol
LogP0.71
Rot. Bonds

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

9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium (PubChem CID 6401665) has the molecular formula C9H6N4O2 and a molecular weight of 202.17 g/mol. Its IUPAC name is 9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium.

Molecular Properties

Compound Name9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
PubChem CID6401665
Molecular FormulaC9H6N4O2
Molecular Weight202.17 g/mol
Exact Mass202.05
IUPAC Name9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium
SMILESCc1cnnc2ccc3c(no[n+]3[O-])c12
InChIInChI=1S/C9H6N4O2/c1-5-4-10-11-6-2-3-7-9(8(5)6)12-15-13(7)14/h2-4H,1H3
InChIKeyDUPOJEFGKLHECH-UHFFFAOYSA-N
XLogP0.71
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.17
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The IUPAC name of 9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium (CID 6401665) is 9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium.
What is the SMILES notation for 9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The canonical SMILES for 9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium is Cc1cnnc2ccc3c(no[n+]3[O-])c12.
What is the InChIKey of 9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
The InChIKey is DUPOJEFGKLHECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N4O2/c1-5-4-10-11-6-2-3-7-9(8(5)6)12-15-13(7)14/h2-4H,1H3.
What are the key properties of 9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium?
9-methyl-3-oxido-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium has a molecular weight of 202.17 g/mol, XLogP of 0.71, 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-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium is sourced from PubChem (CID 6401665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).