5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium

C13H17N3O2 — CID 139760804

IUPAC5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium
SMILESCc1cc(CC2CCCCC2)nc2no[n+]([O-])c12
InChIInChI=1S/C13H17N3O2/c1-9-7-11(8-10-5-3-2-4-6-10)14-13-12(9)16(17)18-15-13/h7,10H,2-6,8H2,1H3
InChIKeyWJLUAXGBUDDVGB-UHFFFAOYSA-N
MW247.30 g/mol
LogP2.29
Rot. Bonds2

About 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium

5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium (PubChem CID 139760804) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium.

Molecular Properties

Compound Name5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium
PubChem CID139760804
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium
SMILESCc1cc(CC2CCCCC2)nc2no[n+]([O-])c12
InChIInChI=1S/C13H17N3O2/c1-9-7-11(8-10-5-3-2-4-6-10)14-13-12(9)16(17)18-15-13/h7,10H,2-6,8H2,1H3
InChIKeyWJLUAXGBUDDVGB-UHFFFAOYSA-N
XLogP2.29
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium with MolForge

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Related Compounds

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CID 121206759
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4-(cyclohexylmethyl)-2-methyl-1,3-thiazole
CID 174858890
5-(cyclohexylmethyl)-3-methyl-1,2,4-oxadiazole
CID 127318368
7-chloro-5-(cyclohexylmethyl)-3-methylpyrazolo[1,5-a]pyrimidine
CID 89351662
4-tert-butyl-2-(cyclohexylmethyl)pyridine;4-tert-butyl-2-(cyclopentylmethyl)pyridine
CID 159957482
2-(cyclopentylmethyl)-5,6-dimethyl-1H-benzimidazole
CID 60977974
2-[2-(cyclohexylmethyl)-4-pyridinyl]-4-(4-methylphenyl)-1,3-thiazole;formaldehyde
CID 144801100
1-(cyclohexylmethyl)-4-methylbenzene
CID 11008690
3-(cyclobutylmethyl)-1,2-oxazol-5-amine
CID 103164216
4-(cyclohexylmethyl)-6-(2,3-dimethylphenyl)pyrimidin-2-amine
CID 157119078
1,3,5-tris(cyclohexylmethyl)benzene
CID 157164571

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium?
The IUPAC name of 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium (CID 139760804) is 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium.
What is the SMILES notation for 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium?
The canonical SMILES for 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium is Cc1cc(CC2CCCCC2)nc2no[n+]([O-])c12.
What is the InChIKey of 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium?
The InChIKey is WJLUAXGBUDDVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-9-7-11(8-10-5-3-2-4-6-10)14-13-12(9)16(17)18-15-13/h7,10H,2-6,8H2,1H3.
What are the key properties of 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium?
5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium has a molecular weight of 247.30 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexylmethyl)-7-methyl-1-oxido-[1,2,5]oxadiazolo[3,4-b]pyridin-1-ium is sourced from PubChem (CID 139760804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).