5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole

C6H8BrN3O — CID 115079645

IUPAC5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole
SMILESBrc1nc(C2CCNC2)no1
InChIInChI=1S/C6H8BrN3O/c7-6-9-5(10-11-6)4-1-2-8-3-4/h4,8H,1-3H2
InChIKeyRZRQARBCQVHTPW-UHFFFAOYSA-N
MW218.05 g/mol
LogP0.91
Rot. Bonds1

About 5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole

5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole (PubChem CID 115079645) has the molecular formula C6H8BrN3O and a molecular weight of 218.05 g/mol. Its IUPAC name is 5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole
PubChem CID115079645
Molecular FormulaC6H8BrN3O
Molecular Weight218.05 g/mol
Exact Mass216.99
IUPAC Name5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole
SMILESBrc1nc(C2CCNC2)no1
InChIInChI=1S/C6H8BrN3O/c7-6-9-5(10-11-6)4-1-2-8-3-4/h4,8H,1-3H2
InChIKeyRZRQARBCQVHTPW-UHFFFAOYSA-N
XLogP0.91
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.05
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole (CID 115079645) is 5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole is Brc1nc(C2CCNC2)no1.
What is the InChIKey of 5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole?
The InChIKey is RZRQARBCQVHTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BrN3O/c7-6-9-5(10-11-6)4-1-2-8-3-4/h4,8H,1-3H2.
What are the key properties of 5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole?
5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole has a molecular weight of 218.05 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-pyrrolidin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 115079645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).