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

C13H13Cl2N3O — CID 81491739

IUPAC3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3ccc(Cl)c(Cl)c3)no2)CCCN1
InChIInChI=1S/C13H13Cl2N3O/c1-13(5-2-6-16-13)12-17-11(18-19-12)8-3-4-9(14)10(15)7-8/h3-4,7,16H,2,5-6H2,1H3
InChIKeyLHDMSERIBCSKLO-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.64
Rot. Bonds2

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

3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 81491739) has the molecular formula C13H13Cl2N3O and a molecular weight of 298.17 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID81491739
Molecular FormulaC13H13Cl2N3O
Molecular Weight298.17 g/mol
Exact Mass297.04
IUPAC Name3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCC1(c2nc(-c3ccc(Cl)c(Cl)c3)no2)CCCN1
InChIInChI=1S/C13H13Cl2N3O/c1-13(5-2-6-16-13)12-17-11(18-19-12)8-3-4-9(14)10(15)7-8/h3-4,7,16H,2,5-6H2,1H3
InChIKeyLHDMSERIBCSKLO-UHFFFAOYSA-N
XLogP3.64
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 81491739) is 3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is CC1(c2nc(-c3ccc(Cl)c(Cl)c3)no2)CCCN1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is LHDMSERIBCSKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2N3O/c1-13(5-2-6-16-13)12-17-11(18-19-12)8-3-4-9(14)10(15)7-8/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 298.17 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-5-(2-methylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 81491739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).