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

C8H11BrN2O2 — CID 84706020

IUPAC2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole
SMILESBrc1nnc(CC2CCOCC2)o1
InChIInChI=1S/C8H11BrN2O2/c9-8-11-10-7(13-8)5-6-1-3-12-4-2-6/h6H,1-5H2
InChIKeyLLRWRGPBILRNFS-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.80
Rot. Bonds2

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

2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole (PubChem CID 84706020) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole
PubChem CID84706020
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole
SMILESBrc1nnc(CC2CCOCC2)o1
InChIInChI=1S/C8H11BrN2O2/c9-8-11-10-7(13-8)5-6-1-3-12-4-2-6/h6H,1-5H2
InChIKeyLLRWRGPBILRNFS-UHFFFAOYSA-N
XLogP1.80
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole (CID 84706020) is 2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole is Brc1nnc(CC2CCOCC2)o1.
What is the InChIKey of 2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole?
The InChIKey is LLRWRGPBILRNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c9-8-11-10-7(13-8)5-6-1-3-12-4-2-6/h6H,1-5H2.
What are the key properties of 2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole?
2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole has a molecular weight of 247.09 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(oxan-4-ylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 84706020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).