3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C13H13BrClN3O — CID 115565653

IUPAC3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3ccc(Cl)c(Br)c3)no2)CCNC1
InChIInChI=1S/C13H13BrClN3O/c1-13(4-5-16-7-13)12-17-11(18-19-12)8-2-3-10(15)9(14)6-8/h2-3,6,16H,4-5,7H2,1H3
InChIKeyXZXAIUFWJUOREA-UHFFFAOYSA-N
MW342.62 g/mol
LogP3.40
Rot. Bonds2

About 3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 115565653) has the molecular formula C13H13BrClN3O and a molecular weight of 342.62 g/mol. Its IUPAC name is 3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID115565653
Molecular FormulaC13H13BrClN3O
Molecular Weight342.62 g/mol
Exact Mass340.99
IUPAC Name3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3ccc(Cl)c(Br)c3)no2)CCNC1
InChIInChI=1S/C13H13BrClN3O/c1-13(4-5-16-7-13)12-17-11(18-19-12)8-2-3-10(15)9(14)6-8/h2-3,6,16H,4-5,7H2,1H3
InChIKeyXZXAIUFWJUOREA-UHFFFAOYSA-N
XLogP3.40
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.62
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 115565653) is 3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1(c2nc(-c3ccc(Cl)c(Br)c3)no2)CCNC1.
What is the InChIKey of 3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is XZXAIUFWJUOREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClN3O/c1-13(4-5-16-7-13)12-17-11(18-19-12)8-2-3-10(15)9(14)6-8/h2-3,6,16H,4-5,7H2,1H3.
What are the key properties of 3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 342.62 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chlorophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 115565653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).