2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole

C8H12ClN3O — CID 106956288

IUPAC2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(N2CCCC2)o1
InChIInChI=1S/C8H12ClN3O/c1-6(9)7-10-11-8(13-7)12-4-2-3-5-12/h6H,2-5H2,1H3
InChIKeyQLBZNSCFMHXAKT-UHFFFAOYSA-N
MW201.66 g/mol
LogP1.97
Rot. Bonds2

About 2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole

2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole (PubChem CID 106956288) has the molecular formula C8H12ClN3O and a molecular weight of 201.66 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole
PubChem CID106956288
Molecular FormulaC8H12ClN3O
Molecular Weight201.66 g/mol
Exact Mass201.07
IUPAC Name2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole
SMILESCC(Cl)c1nnc(N2CCCC2)o1
InChIInChI=1S/C8H12ClN3O/c1-6(9)7-10-11-8(13-7)12-4-2-3-5-12/h6H,2-5H2,1H3
InChIKeyQLBZNSCFMHXAKT-UHFFFAOYSA-N
XLogP1.97
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.66
LogP ≤ 51.97
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 2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole (CID 106956288) is 2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole is CC(Cl)c1nnc(N2CCCC2)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole?
The InChIKey is QLBZNSCFMHXAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClN3O/c1-6(9)7-10-11-8(13-7)12-4-2-3-5-12/h6H,2-5H2,1H3.
What are the key properties of 2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole has a molecular weight of 201.66 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-pyrrolidin-1-yl-1,3,4-oxadiazole is sourced from PubChem (CID 106956288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).