5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole

C8H7N3O2 — CID 91619138

IUPAC5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole
SMILESCc1nc(-c2cc[n+]([O-])cc2)no1
InChIInChI=1S/C8H7N3O2/c1-6-9-8(10-13-6)7-2-4-11(12)5-3-7/h2-5H,1H3
InChIKeyJPYRQUBFINKOFS-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.68
Rot. Bonds1

About 5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole

5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole (PubChem CID 91619138) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole
PubChem CID91619138
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole
SMILESCc1nc(-c2cc[n+]([O-])cc2)no1
InChIInChI=1S/C8H7N3O2/c1-6-9-8(10-13-6)7-2-4-11(12)5-3-7/h2-5H,1H3
InChIKeyJPYRQUBFINKOFS-UHFFFAOYSA-N
XLogP0.68
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-5-methyl-1,2,4-oxadiazole
CID 684002
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]boronic acid
CID 142792272
3-[3-[5-[3,5-bis[3-[3-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-5-methyl-1,2,4-oxadiazole
CID 67475214
3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]propan-1-amine
CID 170867952
3-(4-butoxyphenyl)-5-methyl-1,2,4-oxadiazole
CID 168997991
[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl] acetate
CID 154709033
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340
2,6-dimethyl-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenol
CID 135449004
4-methyl-3-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-1H-1,2,4-triazole-5-thione
CID 121315238
2-cyano-N-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]acetamide
CID 168523907
3-(4-chloro-3-fluorophenyl)-5-methyl-1,2,4-oxadiazole
CID 170771267
3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole
CID 59667659

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole (CID 91619138) is 5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole is Cc1nc(-c2cc[n+]([O-])cc2)no1.
What is the InChIKey of 5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole?
The InChIKey is JPYRQUBFINKOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c1-6-9-8(10-13-6)7-2-4-11(12)5-3-7/h2-5H,1H3.
What are the key properties of 5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole?
5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole has a molecular weight of 177.16 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(1-oxidopyridin-1-ium-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 91619138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).