3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole

C7H9BrN2O2 — CID 112571580

IUPAC3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1noc(CC2CCCO2)n1
InChIInChI=1S/C7H9BrN2O2/c8-7-9-6(12-10-7)4-5-2-1-3-11-5/h5H,1-4H2
InChIKeyDAHKJUMQVWMRRZ-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.55
Rot. Bonds2

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

3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole (PubChem CID 112571580) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
PubChem CID112571580
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
SMILESBrc1noc(CC2CCCO2)n1
InChIInChI=1S/C7H9BrN2O2/c8-7-9-6(12-10-7)4-5-2-1-3-11-5/h5H,1-4H2
InChIKeyDAHKJUMQVWMRRZ-UHFFFAOYSA-N
XLogP1.55
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-amine
CID 65159319
3-(chloromethyl)-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 65155797
1-[5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 65159466
N-methyl-1-[5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 115078191
N-methyl-3-[5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115078241
3-bromo-5-(oxan-2-yloxymethyl)-1,2,4-oxadiazole
CID 126752253
2-ethoxy-1-[5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634060
5-(oxan-2-ylmethyl)-3-(oxolan-3-yl)-1,2,4-oxadiazole
CID 119163349
1-cyclobutyloxy-2-[5-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104637493
3-bromo-5-(thian-3-ylmethyl)-1,2,4-oxadiazole
CID 115078468
5-(3-chloropropyl)-3-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 43513448
N-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 130839463

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole (CID 112571580) is 3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole is Brc1noc(CC2CCCO2)n1.
What is the InChIKey of 3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is DAHKJUMQVWMRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c8-7-9-6(12-10-7)4-5-2-1-3-11-5/h5H,1-4H2.
What are the key properties of 3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole?
3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 233.06 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 112571580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).