6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid

C9H4BrF2N3O3 — CID 164881569

IUPAC6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2noc(C(F)(F)Br)n2)nc1
InChIInChI=1S/C9H4BrF2N3O3/c10-9(11,12)8-14-6(15-18-8)5-2-1-4(3-13-5)7(16)17/h1-3H,(H,16,17)
InChIKeyUYGOYUGHCSMQGQ-UHFFFAOYSA-N
MW320.05 g/mol
LogP2.27
Rot. Bonds3

About 6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid

6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid (PubChem CID 164881569) has the molecular formula C9H4BrF2N3O3 and a molecular weight of 320.05 g/mol. Its IUPAC name is 6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid
PubChem CID164881569
Molecular FormulaC9H4BrF2N3O3
Molecular Weight320.05 g/mol
Exact Mass318.94
IUPAC Name6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(-c2noc(C(F)(F)Br)n2)nc1
InChIInChI=1S/C9H4BrF2N3O3/c10-9(11,12)8-14-6(15-18-8)5-2-1-4(3-13-5)7(16)17/h1-3H,(H,16,17)
InChIKeyUYGOYUGHCSMQGQ-UHFFFAOYSA-N
XLogP2.27
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.05
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid (CID 164881569) is 6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid is O=C(O)c1ccc(-c2noc(C(F)(F)Br)n2)nc1.
What is the InChIKey of 6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?
The InChIKey is UYGOYUGHCSMQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF2N3O3/c10-9(11,12)8-14-6(15-18-8)5-2-1-4(3-13-5)7(16)17/h1-3H,(H,16,17).
What are the key properties of 6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid?
6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid has a molecular weight of 320.05 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[bromo(difluoro)methyl]-1,2,4-oxadiazol-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 164881569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).