5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole

C5H7ClN2O — CID 12941959

IUPAC5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C(C)Cl)n1
InChIInChI=1S/C5H7ClN2O/c1-3(6)5-7-4(2)8-9-5/h3H,1-2H3
InChIKeyKIENAMKWOOZFOD-UHFFFAOYSA-N
MW146.58 g/mol
LogP1.68
Rot. Bonds1

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

5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole (PubChem CID 12941959) has the molecular formula C5H7ClN2O and a molecular weight of 146.58 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole
PubChem CID12941959
Molecular FormulaC5H7ClN2O
Molecular Weight146.58 g/mol
Exact Mass146.02
IUPAC Name5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(C(C)Cl)n1
InChIInChI=1S/C5H7ClN2O/c1-3(6)5-7-4(2)8-9-5/h3H,1-2H3
InChIKeyKIENAMKWOOZFOD-UHFFFAOYSA-N
XLogP1.68
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.58
LogP ≤ 51.68
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)-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole (CID 12941959) is 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole is Cc1noc(C(C)Cl)n1.
What is the InChIKey of 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole?
The InChIKey is KIENAMKWOOZFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7ClN2O/c1-3(6)5-7-4(2)8-9-5/h3H,1-2H3.
What are the key properties of 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole has a molecular weight of 146.58 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 12941959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).