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

C13H14BrN3O — CID 63144733

IUPAC3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3cccc(Br)c3)no2)CCNC1
InChIInChI=1S/C13H14BrN3O/c1-13(5-6-15-8-13)12-16-11(17-18-12)9-3-2-4-10(14)7-9/h2-4,7,15H,5-6,8H2,1H3
InChIKeyGQECUGBZUGOUTR-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.75
Rot. Bonds2

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

3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 63144733) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID63144733
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3cccc(Br)c3)no2)CCNC1
InChIInChI=1S/C13H14BrN3O/c1-13(5-6-15-8-13)12-16-11(17-18-12)9-3-2-4-10(14)7-9/h2-4,7,15H,5-6,8H2,1H3
InChIKeyGQECUGBZUGOUTR-UHFFFAOYSA-N
XLogP2.75
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 63144733) is 3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CC1(c2nc(-c3cccc(Br)c3)no2)CCNC1.
What is the InChIKey of 3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is GQECUGBZUGOUTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-13(5-6-15-8-13)12-16-11(17-18-12)9-3-2-4-10(14)7-9/h2-4,7,15H,5-6,8H2,1H3.
What are the key properties of 3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 308.18 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-5-(3-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 63144733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).