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

C9H4BrIN2O3 — CID 165484636

IUPAC5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2ccc(I)c(Br)c2)n1
InChIInChI=1S/C9H4BrIN2O3/c10-5-3-4(1-2-6(5)11)8-12-7(9(14)15)13-16-8/h1-3H,(H,14,15)
InChIKeyICPIZZNZKICJJC-UHFFFAOYSA-N
MW394.95 g/mol
LogP2.80
Rot. Bonds2

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

5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid (PubChem CID 165484636) has the molecular formula C9H4BrIN2O3 and a molecular weight of 394.95 g/mol. Its IUPAC name is 5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid
PubChem CID165484636
Molecular FormulaC9H4BrIN2O3
Molecular Weight394.95 g/mol
Exact Mass393.85
IUPAC Name5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid
SMILESO=C(O)c1noc(-c2ccc(I)c(Br)c2)n1
InChIInChI=1S/C9H4BrIN2O3/c10-5-3-4(1-2-6(5)11)8-12-7(9(14)15)13-16-8/h1-3H,(H,14,15)
InChIKeyICPIZZNZKICJJC-UHFFFAOYSA-N
XLogP2.80
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.95
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The IUPAC name of 5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid (CID 165484636) is 5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The canonical SMILES for 5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid is O=C(O)c1noc(-c2ccc(I)c(Br)c2)n1.
What is the InChIKey of 5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
The InChIKey is ICPIZZNZKICJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrIN2O3/c10-5-3-4(1-2-6(5)11)8-12-7(9(14)15)13-16-8/h1-3H,(H,14,15).
What are the key properties of 5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid?
5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid has a molecular weight of 394.95 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-iodophenyl)-1,2,4-oxadiazole-3-carboxylic acid is sourced from PubChem (CID 165484636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).