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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Related Compounds

3-(1-chloroethyl)-5-(1-methylcyclopentyl)-1,2,4-oxadiazole
CID 102661074
2-[5-(1-methylcyclobutyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 131154498
1-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidin-1-ylethanamine
CID 106828772
2-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 106828748
N-methyl-1-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 106828749
1-[5-(1-methylcyclopentyl)-1,2,4-oxadiazol-3-yl]-2-propan-2-yloxyethanamine
CID 104634646
3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole
CID 103096020
1-[5-(1-methylcyclohexyl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 106828746
1-[3-(1-ethoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 116703045
3-(1-ethoxy-2,2-dimethylpropyl)-5-(3-methylpiperidin-3-yl)-1,2,4-oxadiazole
CID 116704241
3-(1-chloropropyl)-5-(1-cyclopropylethyl)-1,2,4-oxadiazole
CID 103095417
3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole
CID 103095587

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).