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

C13H23ClN2O — CID 103095587

IUPAC3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole
SMILESCCCCCCCCc1nc(C(Cl)CC)no1
InChIInChI=1S/C13H23ClN2O/c1-3-5-6-7-8-9-10-12-15-13(16-17-12)11(14)4-2/h11H,3-10H2,1-2H3
InChIKeyGLBIQTLQUMILSC-UHFFFAOYSA-N
MW258.79 g/mol
LogP4.66
Rot. Bonds9

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

3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole (PubChem CID 103095587) has the molecular formula C13H23ClN2O and a molecular weight of 258.79 g/mol. Its IUPAC name is 3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole
PubChem CID103095587
Molecular FormulaC13H23ClN2O
Molecular Weight258.79 g/mol
Exact Mass258.15
IUPAC Name3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole
SMILESCCCCCCCCc1nc(C(Cl)CC)no1
InChIInChI=1S/C13H23ClN2O/c1-3-5-6-7-8-9-10-12-15-13(16-17-12)11(14)4-2/h11H,3-10H2,1-2H3
InChIKeyGLBIQTLQUMILSC-UHFFFAOYSA-N
XLogP4.66
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.79
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(5-octyl-1,2,4-oxadiazol-3-yl)ethanol
CID 102660835
3-(1-chloropropyl)-5-(2-methylsulfanylethyl)-1,2,4-oxadiazole
CID 103095693
1-(5-octyl-1,2,4-oxadiazol-3-yl)butan-1-amine
CID 65428528
1-(5-heptyl-1,2,4-oxadiazol-3-yl)butan-1-ol
CID 104704321
2-amino-2-(5-nonyl-1,2,4-oxadiazol-3-yl)ethanol
CID 104633234
2-ethoxy-1-(5-heptyl-1,2,4-oxadiazol-3-yl)ethanamine
CID 113435433
3-iodo-5-octyl-1,2,4-oxadiazole
CID 112572300
3-(5-undecyl-1,2,4-oxadiazol-3-yl)propan-1-amine
CID 65428333
3-(1-chloropropyl)-5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazole
CID 103095583
2-(5-hexyl-1,2,4-oxadiazol-3-yl)propan-2-amine
CID 114753767
5-heptyl-1,2,4-oxadiazole-3-carboxylic acid
CID 63448668
N-[(5-nonyl-1,2,4-oxadiazol-3-yl)methyl]ethanamine
CID 65427563

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole (CID 103095587) is 3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole is CCCCCCCCc1nc(C(Cl)CC)no1.
What is the InChIKey of 3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole?
The InChIKey is GLBIQTLQUMILSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23ClN2O/c1-3-5-6-7-8-9-10-12-15-13(16-17-12)11(14)4-2/h11H,3-10H2,1-2H3.
What are the key properties of 3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole?
3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole has a molecular weight of 258.79 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloropropyl)-5-octyl-1,2,4-oxadiazole is sourced from PubChem (CID 103095587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).