3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

C11H12N3O3+ — CID 3273122

IUPAC3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESC[n+]1ccc(-c2noc(CCC(=O)O)n2)cc1
InChIInChI=1S/C11H11N3O3/c1-14-6-4-8(5-7-14)11-12-9(17-13-11)2-3-10(15)16/h4-7H,2-3H2,1H3/p+1
InChIKeyUXFACWKUGOWZFG-UHFFFAOYSA-O
MW234.24 g/mol
LogP0.58
Rot. Bonds4

About 3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 3273122) has the molecular formula C11H12N3O3+ and a molecular weight of 234.24 g/mol. Its IUPAC name is 3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID3273122
Molecular FormulaC11H12N3O3+
Molecular Weight234.24 g/mol
Exact Mass234.09
IUPAC Name3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESC[n+]1ccc(-c2noc(CCC(=O)O)n2)cc1
InChIInChI=1S/C11H11N3O3/c1-14-6-4-8(5-7-14)11-12-9(17-13-11)2-3-10(15)16/h4-7H,2-3H2,1H3/p+1
InChIKeyUXFACWKUGOWZFG-UHFFFAOYSA-O
XLogP0.58
TPSA80.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.24
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 102054948
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779155
3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propanoic acid
CID 3159643
2-(3-phenyl-1,2,4-oxadiazol-5-yl)acetic acid
CID 7017713
methyl 4-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyloxy]benzoate
CID 9192156
3-[3-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 155109541
4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl-methylamino]butanoic acid
CID 119172916
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 28806185
3-[3-(2,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 16779409
4-(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)butanoic acid
CID 43627834
3-[4-[[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]propanoic acid
CID 75511310
sodium 3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 162665177

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 3273122) is 3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is C[n+]1ccc(-c2noc(CCC(=O)O)n2)cc1.
What is the InChIKey of 3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is UXFACWKUGOWZFG-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H11N3O3/c1-14-6-4-8(5-7-14)11-12-9(17-13-11)2-3-10(15)16/h4-7H,2-3H2,1H3/p+1.
What are the key properties of 3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 234.24 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 3273122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).