3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole

C9H13BrN2O3 — CID 164649560

IUPAC3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole
SMILESCOC1(c2nc(CBr)no2)CCOCC1
InChIInChI=1S/C9H13BrN2O3/c1-13-9(2-4-14-5-3-9)8-11-7(6-10)12-15-8/h2-6H2,1H3
InChIKeyZYRSUXVCLULWKE-UHFFFAOYSA-N
MW277.12 g/mol
LogP1.62
Rot. Bonds3

About 3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole

3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole (PubChem CID 164649560) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is 3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole
PubChem CID164649560
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Name3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole
SMILESCOC1(c2nc(CBr)no2)CCOCC1
InChIInChI=1S/C9H13BrN2O3/c1-13-9(2-4-14-5-3-9)8-11-7(6-10)12-15-8/h2-6H2,1H3
InChIKeyZYRSUXVCLULWKE-UHFFFAOYSA-N
XLogP1.62
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 51.62
H-Bond Donors ≤ 50
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 3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole (CID 164649560) is 3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole is COC1(c2nc(CBr)no2)CCOCC1.
What is the InChIKey of 3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole?
The InChIKey is ZYRSUXVCLULWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-13-9(2-4-14-5-3-9)8-11-7(6-10)12-15-8/h2-6H2,1H3.
What are the key properties of 3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole?
3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole has a molecular weight of 277.12 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-5-(4-methoxyoxan-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 164649560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).