9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide

C9H7N4O2+ — CID 137179867

IUPAC9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide
SMILESCc1cn[nH]c2ccc3c(no[n+]3=O)c12
InChIInChI=1S/C9H7N4O2/c1-5-4-10-11-6-2-3-7-9(8(5)6)12-15-13(7)14/h2-4,11H,1H3/q+1
InChIKeyKPEUKJMRSHXXEA-UHFFFAOYSA-N
MW203.18 g/mol
LogP0.93
Rot. Bonds

About 9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide

9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide (PubChem CID 137179867) has the molecular formula C9H7N4O2+ and a molecular weight of 203.18 g/mol. Its IUPAC name is 9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide.

Molecular Properties

Compound Name9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide
PubChem CID137179867
Molecular FormulaC9H7N4O2+
Molecular Weight203.18 g/mol
Exact Mass203.06
IUPAC Name9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide
SMILESCc1cn[nH]c2ccc3c(no[n+]3=O)c12
InChIInChI=1S/C9H7N4O2/c1-5-4-10-11-6-2-3-7-9(8(5)6)12-15-13(7)14/h2-4,11H,1H3/q+1
InChIKeyKPEUKJMRSHXXEA-UHFFFAOYSA-N
XLogP0.93
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.18
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide?
The IUPAC name of 9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide (CID 137179867) is 9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide.
What is the SMILES notation for 9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide?
The canonical SMILES for 9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide is Cc1cn[nH]c2ccc3c(no[n+]3=O)c12.
What is the InChIKey of 9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide?
The InChIKey is KPEUKJMRSHXXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N4O2/c1-5-4-10-11-6-2-3-7-9(8(5)6)12-15-13(7)14/h2-4,11H,1H3/q+1.
What are the key properties of 9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide?
9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide has a molecular weight of 203.18 g/mol, XLogP of 0.93, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-6H-[1,2,5]oxadiazolo[3,4-f]cinnolin-3-ium 3-oxide is sourced from PubChem (CID 137179867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).