5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid

C10H7BrN2O3 — CID 107983761

IUPAC5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)no2)c1Br
InChIInChI=1S/C10H7BrN2O3/c1-5-3-2-4-6(7(5)11)9-12-8(10(14)15)13-16-9/h2-4H,1H3,(H,14,15)
InChIKeyKXKOFFUGAGPQIJ-UHFFFAOYSA-N
MW283.08 g/mol
LogP2.51
Rot. Bonds2

About 5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid

5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 107983761) has the molecular formula C10H7BrN2O3 and a molecular weight of 283.08 g/mol. Its IUPAC name is 5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID107983761
Molecular FormulaC10H7BrN2O3
Molecular Weight283.08 g/mol
Exact Mass281.96
IUPAC Name5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCc1cccc(-c2nc(C(=O)O)no2)c1Br
InChIInChI=1S/C10H7BrN2O3/c1-5-3-2-4-6(7(5)11)9-12-8(10(14)15)13-16-9/h2-4H,1H3,(H,14,15)
InChIKeyKXKOFFUGAGPQIJ-UHFFFAOYSA-N
XLogP2.51
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.08
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-methylthiophen-3-yl)-1,2,4-oxadiazole-3-carboxylic acid
CID 79807517
3-(2-bromo-3-methylphenyl)-1,2-oxazole-5-carboxylic acid
CID 117452915
5-(2-fluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 53418234
5-(2-amino-3-chlorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 107051145
5-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382903
5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63383042
5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 115370000
2-amino-2-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 114024025
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
5-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 82663419
1-[5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 107983725
2-(2-bromo-3-methylphenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 107984237

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 107983761) is 5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid is Cc1cccc(-c2nc(C(=O)O)no2)c1Br.
What is the InChIKey of 5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is KXKOFFUGAGPQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3/c1-5-3-2-4-6(7(5)11)9-12-8(10(14)15)13-16-9/h2-4H,1H3,(H,14,15).
What are the key properties of 5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 283.08 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 107983761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).