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

C7H11ClN2O — CID 19764160

IUPAC5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(C(C)Cl)n1
InChIInChI=1S/C7H11ClN2O/c1-3-4-6-9-7(5(2)8)11-10-6/h5H,3-4H2,1-2H3
InChIKeyKZHHANWXUVKDMY-UHFFFAOYSA-N
MW174.63 g/mol
LogP2.32
Rot. Bonds3

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

5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole (PubChem CID 19764160) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole
PubChem CID19764160
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole
SMILESCCCc1noc(C(C)Cl)n1
InChIInChI=1S/C7H11ClN2O/c1-3-4-6-9-7(5(2)8)11-10-6/h5H,3-4H2,1-2H3
InChIKeyKZHHANWXUVKDMY-UHFFFAOYSA-N
XLogP2.32
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 52.32
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-propyl-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole (CID 19764160) is 5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole is CCCc1noc(C(C)Cl)n1.
What is the InChIKey of 5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole?
The InChIKey is KZHHANWXUVKDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-3-4-6-9-7(5(2)8)11-10-6/h5H,3-4H2,1-2H3.
What are the key properties of 5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole has a molecular weight of 174.63 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-propyl-1,2,4-oxadiazole is sourced from PubChem (CID 19764160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).