2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid

C9H5BrN2O3 — CID 83681456

IUPAC2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nnc(Br)o1
InChIInChI=1S/C9H5BrN2O3/c10-9-12-11-7(15-9)5-3-1-2-4-6(5)8(13)14/h1-4H,(H,13,14)
InChIKeyBTRMZNXIPWNOCO-UHFFFAOYSA-N
MW269.05 g/mol
LogP2.20
Rot. Bonds2

About 2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid

2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid (PubChem CID 83681456) has the molecular formula C9H5BrN2O3 and a molecular weight of 269.05 g/mol. Its IUPAC name is 2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid
PubChem CID83681456
Molecular FormulaC9H5BrN2O3
Molecular Weight269.05 g/mol
Exact Mass267.95
IUPAC Name2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1-c1nnc(Br)o1
InChIInChI=1S/C9H5BrN2O3/c10-9-12-11-7(15-9)5-3-1-2-4-6(5)8(13)14/h1-4H,(H,13,14)
InChIKeyBTRMZNXIPWNOCO-UHFFFAOYSA-N
XLogP2.20
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.05
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(5-bromo-3-pyridinyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81437606
2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81445091
2-[5-(2-methylsulfanylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444361
2-[5-(1-methylcyclopentyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444364
2-(5-cycloheptyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 81436210
2-(5-heptan-4-yl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 82990594
2-(2-carboxyphenyl)benzoic acid;cobalt
CID 159898458
2-[5-(5-fluoro-3-pyridinyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 104786517
2-(5-heptyl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 81436105
2-[5-(thiophen-3-ylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 81444070
2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108620
2,5-bis(2-carboxyphenyl)terephthalic acid
CID 15619214

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid?
The IUPAC name of 2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid (CID 83681456) is 2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid.
What is the SMILES notation for 2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid?
The canonical SMILES for 2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid is O=C(O)c1ccccc1-c1nnc(Br)o1.
What is the InChIKey of 2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid?
The InChIKey is BTRMZNXIPWNOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O3/c10-9-12-11-7(15-9)5-3-1-2-4-6(5)8(13)14/h1-4H,(H,13,14).
What are the key properties of 2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid?
2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid has a molecular weight of 269.05 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-1,3,4-oxadiazol-2-yl)benzoic acid is sourced from PubChem (CID 83681456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).