3-bromo-5-methoxy-1,2,4-oxadiazole

C3H3BrN2O2 — CID 112571439

IUPAC3-bromo-5-methoxy-1,2,4-oxadiazole
SMILESCOc1nc(Br)no1
InChIInChI=1S/C3H3BrN2O2/c1-7-3-5-2(4)6-8-3/h1H3
InChIKeyRPJGGIOIJFJZJU-UHFFFAOYSA-N
MW178.97 g/mol
LogP0.84
Rot. Bonds1

About 3-bromo-5-methoxy-1,2,4-oxadiazole

3-bromo-5-methoxy-1,2,4-oxadiazole (PubChem CID 112571439) has the molecular formula C3H3BrN2O2 and a molecular weight of 178.97 g/mol. Its IUPAC name is 3-bromo-5-methoxy-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-methoxy-1,2,4-oxadiazole
PubChem CID112571439
Molecular FormulaC3H3BrN2O2
Molecular Weight178.97 g/mol
Exact Mass177.94
IUPAC Name3-bromo-5-methoxy-1,2,4-oxadiazole
SMILESCOc1nc(Br)no1
InChIInChI=1S/C3H3BrN2O2/c1-7-3-5-2(4)6-8-3/h1H3
InChIKeyRPJGGIOIJFJZJU-UHFFFAOYSA-N
XLogP0.84
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.97
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-methoxy-1,2,4-oxadiazole (CID 112571439) is 3-bromo-5-methoxy-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-methoxy-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-methoxy-1,2,4-oxadiazole is COc1nc(Br)no1.
What is the InChIKey of 3-bromo-5-methoxy-1,2,4-oxadiazole?
The InChIKey is RPJGGIOIJFJZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3BrN2O2/c1-7-3-5-2(4)6-8-3/h1H3.
What are the key properties of 3-bromo-5-methoxy-1,2,4-oxadiazole?
3-bromo-5-methoxy-1,2,4-oxadiazole has a molecular weight of 178.97 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-1,2,4-oxadiazole is sourced from PubChem (CID 112571439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).