3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole

C6H9BrN2O2 — CID 107940714

IUPAC3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole
SMILESCCCOCc1nc(Br)no1
InChIInChI=1S/C6H9BrN2O2/c1-2-3-10-4-5-8-6(7)9-11-5/h2-4H2,1H3
InChIKeyWUKZXFMACLCRCY-UHFFFAOYSA-N
MW221.05 g/mol
LogP1.76
Rot. Bonds4

About 3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole

3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole (PubChem CID 107940714) has the molecular formula C6H9BrN2O2 and a molecular weight of 221.05 g/mol. Its IUPAC name is 3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole
PubChem CID107940714
Molecular FormulaC6H9BrN2O2
Molecular Weight221.05 g/mol
Exact Mass219.98
IUPAC Name3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole
SMILESCCCOCc1nc(Br)no1
InChIInChI=1S/C6H9BrN2O2/c1-2-3-10-4-5-8-6(7)9-11-5/h2-4H2,1H3
InChIKeyWUKZXFMACLCRCY-UHFFFAOYSA-N
XLogP1.76
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole (CID 107940714) is 3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole is CCCOCc1nc(Br)no1.
What is the InChIKey of 3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole?
The InChIKey is WUKZXFMACLCRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2O2/c1-2-3-10-4-5-8-6(7)9-11-5/h2-4H2,1H3.
What are the key properties of 3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole?
3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole has a molecular weight of 221.05 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(propoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 107940714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).