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

C12H12N2O3 — CID 3293456

IUPAC3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCc1ccc(-c2noc(CCC(=O)O)n2)cc1
InChIInChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyDEEIJRMZDVOOAA-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.06
Rot. Bonds4

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

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 3293456) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID3293456
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESCc1ccc(-c2noc(CCC(=O)O)n2)cc1
InChIInChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyDEEIJRMZDVOOAA-UHFFFAOYSA-N
XLogP2.06
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 3293456) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is Cc1ccc(-c2noc(CCC(=O)O)n2)cc1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is DEEIJRMZDVOOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8-2-4-9(5-3-8)12-13-10(17-14-12)6-7-11(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 232.24 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 3293456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).