3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one

C8H10BrN3O2 — CID 106408238

IUPAC3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one
SMILESCc1nc(CN2CCC(Br)C2=O)no1
InChIInChI=1S/C8H10BrN3O2/c1-5-10-7(11-14-5)4-12-3-2-6(9)8(12)13/h6H,2-4H2,1H3
InChIKeyPVRKUILCHYKPAS-UHFFFAOYSA-N
MW260.09 g/mol
LogP0.87
Rot. Bonds2

About 3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one

3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one (PubChem CID 106408238) has the molecular formula C8H10BrN3O2 and a molecular weight of 260.09 g/mol. Its IUPAC name is 3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one
PubChem CID106408238
Molecular FormulaC8H10BrN3O2
Molecular Weight260.09 g/mol
Exact Mass259.00
IUPAC Name3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one
SMILESCc1nc(CN2CCC(Br)C2=O)no1
InChIInChI=1S/C8H10BrN3O2/c1-5-10-7(11-14-5)4-12-3-2-6(9)8(12)13/h6H,2-4H2,1H3
InChIKeyPVRKUILCHYKPAS-UHFFFAOYSA-N
XLogP0.87
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.09
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one (CID 106408238) is 3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one is Cc1nc(CN2CCC(Br)C2=O)no1.
What is the InChIKey of 3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one?
The InChIKey is PVRKUILCHYKPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10BrN3O2/c1-5-10-7(11-14-5)4-12-3-2-6(9)8(12)13/h6H,2-4H2,1H3.
What are the key properties of 3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one?
3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one has a molecular weight of 260.09 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 106408238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).