3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole

C12H12BrN3O2 — CID 136561315

IUPAC3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCC3)n2)nc1Br
InChIInChI=1S/C12H12BrN3O2/c1-17-9-6-5-8(14-10(9)13)11-15-12(18-16-11)7-3-2-4-7/h5-7H,2-4H2,1H3
InChIKeySXZIPFLBIPPOLG-UHFFFAOYSA-N
MW310.15 g/mol
LogP3.17
Rot. Bonds3

About 3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole

3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole (PubChem CID 136561315) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is 3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole
PubChem CID136561315
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole
SMILESCOc1ccc(-c2noc(C3CCC3)n2)nc1Br
InChIInChI=1S/C12H12BrN3O2/c1-17-9-6-5-8(14-10(9)13)11-15-12(18-16-11)7-3-2-4-7/h5-7H,2-4H2,1H3
InChIKeySXZIPFLBIPPOLG-UHFFFAOYSA-N
XLogP3.17
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-cyclohexyl-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 957265
5-cyclobutyl-3-(5-fluoro-2-methoxyphenyl)-1,2,4-oxadiazole
CID 165475619
5-cyclohexyl-3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazole
CID 847024
3-(6-bromo-5-methoxy-2-pyridinyl)-5-(1-methylsulfanylpropan-2-yl)-1,2,4-oxadiazole
CID 136572085
5-cyclopropyl-3-(5,6,7,8-tetrahydroquinolin-2-yl)-1,2,4-oxadiazole
CID 127869209
5-cyclopentyl-3-(3-methoxy-4-prop-2-enoxyphenyl)-1,2,4-oxadiazole
CID 42851452
4-[3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 103375309
3-(5-cyclohexyl-1,2,4-oxadiazol-3-yl)-4-methoxybenzenesulfonamide
CID 50747537
3-(3-chloro-4-propan-2-yloxyphenyl)-5-cyclobutyl-1,2,4-oxadiazole
CID 59556697
3-(3,4-dimethoxyphenyl)-5-piperidin-3-yl-1,2,4-oxadiazole
CID 43625533
3-(4-bromo-5-methylthiophen-2-yl)-5-cyclobutyl-1,2,4-oxadiazole
CID 165486283
5-(4-ethylcyclohexyl)-3-(6-methoxypyridazin-3-yl)-1,2,4-oxadiazole
CID 171503811

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole?
The IUPAC name of 3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole (CID 136561315) is 3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole is COc1ccc(-c2noc(C3CCC3)n2)nc1Br.
What is the InChIKey of 3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole?
The InChIKey is SXZIPFLBIPPOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-17-9-6-5-8(14-10(9)13)11-15-12(18-16-11)7-3-2-4-7/h5-7H,2-4H2,1H3.
What are the key properties of 3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole?
3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole has a molecular weight of 310.15 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-5-methoxy-2-pyridinyl)-5-cyclobutyl-1,2,4-oxadiazole is sourced from PubChem (CID 136561315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).