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

C11H9BrN2O3 — CID 13306119

IUPAC3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C11H9BrN2O3/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)
InChIKeyLBFLFJKKZLTGOV-UHFFFAOYSA-N
MW297.11 g/mol
LogP2.52
Rot. Bonds4

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

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 13306119) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
PubChem CID13306119
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C11H9BrN2O3/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16)
InChIKeyLBFLFJKKZLTGOV-UHFFFAOYSA-N
XLogP2.52
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The IUPAC name of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid (CID 13306119) is 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
The InChIKey is LBFLFJKKZLTGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-8-3-1-7(2-4-8)11-13-9(17-14-11)5-6-10(15)16/h1-4H,5-6H2,(H,15,16).
What are the key properties of 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid?
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 297.11 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 13306119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).