3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole

C12H19ClN2O — CID 106827745

IUPAC3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(C2(C)CCCCC2)n1
InChIInChI=1S/C12H19ClN2O/c1-3-9(13)10-14-11(16-15-10)12(2)7-5-4-6-8-12/h9H,3-8H2,1-2H3
InChIKeyWJSPNXXYOYSNEL-UHFFFAOYSA-N
MW242.75 g/mol
LogP3.98
Rot. Bonds3

About 3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole

3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole (PubChem CID 106827745) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole
PubChem CID106827745
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole
SMILESCCC(Cl)c1noc(C2(C)CCCCC2)n1
InChIInChI=1S/C12H19ClN2O/c1-3-9(13)10-14-11(16-15-10)12(2)7-5-4-6-8-12/h9H,3-8H2,1-2H3
InChIKeyWJSPNXXYOYSNEL-UHFFFAOYSA-N
XLogP3.98
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 53.98
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 3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole (CID 106827745) is 3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole is CCC(Cl)c1noc(C2(C)CCCCC2)n1.
What is the InChIKey of 3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole?
The InChIKey is WJSPNXXYOYSNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-3-9(13)10-14-11(16-15-10)12(2)7-5-4-6-8-12/h9H,3-8H2,1-2H3.
What are the key properties of 3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole?
3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole has a molecular weight of 242.75 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-5-(1-methylcyclohexyl)-1,2,4-oxadiazole is sourced from PubChem (CID 106827745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).