5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole

C6H9BrN2O2 — CID 70538358

IUPAC5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1noc(C(C)Br)n1
InChIInChI=1S/C6H9BrN2O2/c1-4(7)6-8-5(3-10-2)9-11-6/h4H,3H2,1-2H3
InChIKeyVLBWBPIGJPQEQJ-UHFFFAOYSA-N
MW221.05 g/mol
LogP1.67
Rot. Bonds3

About 5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole

5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole (PubChem CID 70538358) has the molecular formula C6H9BrN2O2 and a molecular weight of 221.05 g/mol. Its IUPAC name is 5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
PubChem CID70538358
Molecular FormulaC6H9BrN2O2
Molecular Weight221.05 g/mol
Exact Mass219.98
IUPAC Name5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
SMILESCOCc1noc(C(C)Br)n1
InChIInChI=1S/C6H9BrN2O2/c1-4(7)6-8-5(3-10-2)9-11-6/h4H,3H2,1-2H3
InChIKeyVLBWBPIGJPQEQJ-UHFFFAOYSA-N
XLogP1.67
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.05
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63349469
(1S)-1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 66263590
(1S)-1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 94241265
1,1,1-trifluoro-3-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63744740
5-[1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 75520339
2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-3-amine
CID 55220796
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 63349559
1-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63349188
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-[(3,4,5-trifluorophenyl)methyl]ethanamine
CID 122140721
1-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 63350605
5-[(1S)-1-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]ethyl]-3-(methoxymethyl)-1,2,4-oxadiazole
CID 99851964
3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 63349235

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole (CID 70538358) is 5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole is COCc1noc(C(C)Br)n1.
What is the InChIKey of 5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole?
The InChIKey is VLBWBPIGJPQEQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BrN2O2/c1-4(7)6-8-5(3-10-2)9-11-6/h4H,3H2,1-2H3.
What are the key properties of 5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole?
5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole has a molecular weight of 221.05 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-3-(methoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 70538358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).