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

C12H12N2O3 — CID 84695450

IUPAC2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESCc1cccc(-c2nc(C(C)C(=O)O)no2)c1
InChIInChI=1S/C12H12N2O3/c1-7-4-3-5-9(6-7)11-13-10(14-17-11)8(2)12(15)16/h3-6,8H,1-2H3,(H,15,16)
InChIKeyUGYXFYYVNZHTJB-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.23
Rot. Bonds3

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

2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid (PubChem CID 84695450) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid
PubChem CID84695450
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid
SMILESCc1cccc(-c2nc(C(C)C(=O)O)no2)c1
InChIInChI=1S/C12H12N2O3/c1-7-4-3-5-9(6-7)11-13-10(14-17-11)8(2)12(15)16/h3-6,8H,1-2H3,(H,15,16)
InChIKeyUGYXFYYVNZHTJB-UHFFFAOYSA-N
XLogP2.23
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl] acetate
CID 44605722
1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 10375609
2-methyl-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 61325235
2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 62651517
(2S)-2-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methoxy]propanoic acid
CID 104875900
(2R)-2-[2-(3-methylphenyl)-1,3-benzoxazol-6-yl]propanoic acid
CID 125495241
2-ethoxy-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 113435421
3-(3-methylphenyl)-5-phenyl-1,2,4-oxadiazole
CID 2239223
N',N'-diethyl-1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethane-1,2-diamine
CID 104635435
1-(5-phenyl-1,2,4-oxadiazol-3-yl)ethanol
CID 75481811
N-methyl-5-(3-methylphenyl)-1,2,4-oxadiazol-3-amine
CID 56924173
3-[[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 43466307

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The IUPAC name of 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid (CID 84695450) is 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid.
What is the SMILES notation for 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The canonical SMILES for 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid is Cc1cccc(-c2nc(C(C)C(=O)O)no2)c1.
What is the InChIKey of 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
The InChIKey is UGYXFYYVNZHTJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-7-4-3-5-9(6-7)11-13-10(14-17-11)8(2)12(15)16/h3-6,8H,1-2H3,(H,15,16).
What are the key properties of 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid?
2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]propanoic acid is sourced from PubChem (CID 84695450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).