methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate

C9H6BrN3O3 — CID 58366196

IUPACmethyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(Br)n2)no1
InChIInChI=1S/C9H6BrN3O3/c1-15-9(14)8-12-7(13-16-8)5-3-2-4-6(10)11-5/h2-4H,1H3
InChIKeyDXWNJIDAXHSAMC-UHFFFAOYSA-N
MW284.07 g/mol
LogP1.68
Rot. Bonds2

About methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate

methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate (PubChem CID 58366196) has the molecular formula C9H6BrN3O3 and a molecular weight of 284.07 g/mol. Its IUPAC name is methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate
PubChem CID58366196
Molecular FormulaC9H6BrN3O3
Molecular Weight284.07 g/mol
Exact Mass282.96
IUPAC Namemethyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(Br)n2)no1
InChIInChI=1S/C9H6BrN3O3/c1-15-9(14)8-12-7(13-16-8)5-3-2-4-6(10)11-5/h2-4H,1H3
InChIKeyDXWNJIDAXHSAMC-UHFFFAOYSA-N
XLogP1.68
TPSA78.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.07
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate?
The IUPAC name of methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate (CID 58366196) is methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate.
What is the SMILES notation for methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate?
The canonical SMILES for methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate is COC(=O)c1nc(-c2cccc(Br)n2)no1.
What is the InChIKey of methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate?
The InChIKey is DXWNJIDAXHSAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrN3O3/c1-15-9(14)8-12-7(13-16-8)5-3-2-4-6(10)11-5/h2-4H,1H3.
What are the key properties of methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate?
methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate has a molecular weight of 284.07 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-bromo-2-pyridinyl)-1,2,4-oxadiazole-5-carboxylate is sourced from PubChem (CID 58366196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).