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

C15H9BrN2O3 — CID 776643

IUPAC4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1
InChIInChI=1S/C15H9BrN2O3/c16-12-3-1-2-11(8-12)14-18-17-13(21-14)9-4-6-10(7-5-9)15(19)20/h1-8H,(H,19,20)
InChIKeyXMVKOJLZERNSMF-UHFFFAOYSA-N
MW345.15 g/mol
LogP3.86
Rot. Bonds3

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

4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (PubChem CID 776643) has the molecular formula C15H9BrN2O3 and a molecular weight of 345.15 g/mol. Its IUPAC name is 4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
PubChem CID776643
Molecular FormulaC15H9BrN2O3
Molecular Weight345.15 g/mol
Exact Mass343.98
IUPAC Name4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1
InChIInChI=1S/C15H9BrN2O3/c16-12-3-1-2-11(8-12)14-18-17-13(21-14)9-4-6-10(7-5-9)15(19)20/h1-8H,(H,19,20)
InChIKeyXMVKOJLZERNSMF-UHFFFAOYSA-N
XLogP3.86
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.15
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid (CID 776643) is 4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is O=C(O)c1ccc(-c2nnc(-c3cccc(Br)c3)o2)cc1.
What is the InChIKey of 4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
The InChIKey is XMVKOJLZERNSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrN2O3/c16-12-3-1-2-11(8-12)14-18-17-13(21-14)9-4-6-10(7-5-9)15(19)20/h1-8H,(H,19,20).
What are the key properties of 4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid?
4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid has a molecular weight of 345.15 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]benzoic acid is sourced from PubChem (CID 776643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).