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

C10H7BrN2O4 — CID 115370000

IUPAC5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCOc1cc(Br)ccc1-c1nc(C(=O)O)no1
InChIInChI=1S/C10H7BrN2O4/c1-16-7-4-5(11)2-3-6(7)9-12-8(10(14)15)13-17-9/h2-4H,1H3,(H,14,15)
InChIKeyDOWKGIGDGXATBI-UHFFFAOYSA-N
MW299.08 g/mol
LogP2.21
Rot. Bonds3

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

5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 115370000) has the molecular formula C10H7BrN2O4 and a molecular weight of 299.08 g/mol. Its IUPAC name is 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID115370000
Molecular FormulaC10H7BrN2O4
Molecular Weight299.08 g/mol
Exact Mass297.96
IUPAC Name5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESCOc1cc(Br)ccc1-c1nc(C(=O)O)no1
InChIInChI=1S/C10H7BrN2O4/c1-16-7-4-5(11)2-3-6(7)9-12-8(10(14)15)13-17-9/h2-4H,1H3,(H,14,15)
InChIKeyDOWKGIGDGXATBI-UHFFFAOYSA-N
XLogP2.21
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.08
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 82663419
ethyl 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 115369999
5-(2-methoxy-4-nitrophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 104784413
2-(4-bromo-2-methoxyphenyl)-1,3-oxazole-4-carboxylic acid
CID 115370044
2-[5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 113296181
2-(4-bromo-2-methoxyphenyl)-4-ethyl-1,3-oxazole-5-carboxylic acid
CID 104842557
2-(4-bromo-2-methoxyphenyl)-1,3-benzoxazole-7-carboxylic acid
CID 115370381
5-(2-bromo-3-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 107983761
ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
5-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 63382903
3-(4-bromo-2-methoxyphenyl)-1H-pyrazole-5-carboxylic acid
CID 117478380
(E)-3-[5-(4-bromo-2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]prop-2-enoic acid
CID 113296120

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 115370000) is 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid is COc1cc(Br)ccc1-c1nc(C(=O)O)no1.
What is the InChIKey of 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is DOWKGIGDGXATBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O4/c1-16-7-4-5(11)2-3-6(7)9-12-8(10(14)15)13-17-9/h2-4H,1H3,(H,14,15).
What are the key properties of 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 299.08 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methoxyphenyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 115370000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).