5-(1-chloroethyl)-1,2,4-oxadiazole

C4H5ClN2O — CID 54595653

IUPAC5-(1-chloroethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1ncno1
InChIInChI=1S/C4H5ClN2O/c1-3(5)4-6-2-7-8-4/h2-3H,1H3
InChIKeyVSIPORBCZAHKKW-UHFFFAOYSA-N
MW132.55 g/mol
LogP1.37
Rot. Bonds1

About 5-(1-chloroethyl)-1,2,4-oxadiazole

5-(1-chloroethyl)-1,2,4-oxadiazole (PubChem CID 54595653) has the molecular formula C4H5ClN2O and a molecular weight of 132.55 g/mol. Its IUPAC name is 5-(1-chloroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-1,2,4-oxadiazole
PubChem CID54595653
Molecular FormulaC4H5ClN2O
Molecular Weight132.55 g/mol
Exact Mass132.01
IUPAC Name5-(1-chloroethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1ncno1
InChIInChI=1S/C4H5ClN2O/c1-3(5)4-6-2-7-8-4/h2-3H,1H3
InChIKeyVSIPORBCZAHKKW-UHFFFAOYSA-N
XLogP1.37
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.55
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 5-(1-chloroethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-1,2,4-oxadiazole (CID 54595653) is 5-(1-chloroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-1,2,4-oxadiazole is CC(Cl)c1ncno1.
What is the InChIKey of 5-(1-chloroethyl)-1,2,4-oxadiazole?
The InChIKey is VSIPORBCZAHKKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5ClN2O/c1-3(5)4-6-2-7-8-4/h2-3H,1H3.
What are the key properties of 5-(1-chloroethyl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-1,2,4-oxadiazole has a molecular weight of 132.55 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 54595653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).