2-benzyl-5-bromo-1,3,4-oxadiazole

C9H7BrN2O — CID 82292416

IUPAC2-benzyl-5-bromo-1,3,4-oxadiazole
SMILESBrc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C9H7BrN2O/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyMSNCWUCCJOJOGX-UHFFFAOYSA-N
MW239.07 g/mol
LogP2.42
Rot. Bonds2

About 2-benzyl-5-bromo-1,3,4-oxadiazole

2-benzyl-5-bromo-1,3,4-oxadiazole (PubChem CID 82292416) has the molecular formula C9H7BrN2O and a molecular weight of 239.07 g/mol. Its IUPAC name is 2-benzyl-5-bromo-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzyl-5-bromo-1,3,4-oxadiazole
PubChem CID82292416
Molecular FormulaC9H7BrN2O
Molecular Weight239.07 g/mol
Exact Mass237.97
IUPAC Name2-benzyl-5-bromo-1,3,4-oxadiazole
SMILESBrc1nnc(Cc2ccccc2)o1
InChIInChI=1S/C9H7BrN2O/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyMSNCWUCCJOJOGX-UHFFFAOYSA-N
XLogP2.42
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.07
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-bromo-1,3,4-oxadiazole?
The IUPAC name of 2-benzyl-5-bromo-1,3,4-oxadiazole (CID 82292416) is 2-benzyl-5-bromo-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzyl-5-bromo-1,3,4-oxadiazole?
The canonical SMILES for 2-benzyl-5-bromo-1,3,4-oxadiazole is Brc1nnc(Cc2ccccc2)o1.
What is the InChIKey of 2-benzyl-5-bromo-1,3,4-oxadiazole?
The InChIKey is MSNCWUCCJOJOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O/c10-9-12-11-8(13-9)6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2-benzyl-5-bromo-1,3,4-oxadiazole?
2-benzyl-5-bromo-1,3,4-oxadiazole has a molecular weight of 239.07 g/mol, XLogP of 2.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-bromo-1,3,4-oxadiazole is sourced from PubChem (CID 82292416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).