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

C12H21ClN2O — CID 65448540

IUPAC2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole
SMILESCCCCCCCCc1nnc(C(C)Cl)o1
InChIInChI=1S/C12H21ClN2O/c1-3-4-5-6-7-8-9-11-14-15-12(16-11)10(2)13/h10H,3-9H2,1-2H3
InChIKeyRPQFYQSFKQXOGZ-UHFFFAOYSA-N
MW244.77 g/mol
LogP4.27
Rot. Bonds8

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

2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole (PubChem CID 65448540) has the molecular formula C12H21ClN2O and a molecular weight of 244.77 g/mol. Its IUPAC name is 2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole
PubChem CID65448540
Molecular FormulaC12H21ClN2O
Molecular Weight244.77 g/mol
Exact Mass244.13
IUPAC Name2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole
SMILESCCCCCCCCc1nnc(C(C)Cl)o1
InChIInChI=1S/C12H21ClN2O/c1-3-4-5-6-7-8-9-11-14-15-12(16-11)10(2)13/h10H,3-9H2,1-2H3
InChIKeyRPQFYQSFKQXOGZ-UHFFFAOYSA-N
XLogP4.27
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.77
LogP ≤ 54.27
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

2-(1-chloroethyl)-5-propyl-1,3,4-oxadiazole
CID 43513036
N-[1-(5-heptyl-1,3,4-oxadiazol-2-yl)ethyl]propan-1-amine
CID 62162889
N-ethyl-1-(5-octyl-1,3,4-oxadiazol-2-yl)ethanamine
CID 65428734
2-chloro-5-heptyl-1,3,4-oxadiazole
CID 114770895
1-(5-heptyl-1,3,4-oxadiazol-2-yl)-N-methylpropan-1-amine
CID 62859102
2-(2-chloroethyl)-5-nonyl-1,3,4-oxadiazole
CID 65448728
1-(5-octyl-1,3,4-oxadiazol-2-yl)-N-propylpropan-1-amine
CID 65427378
5-(1-chloroethyl)-N-decyl-1,3,4-oxadiazol-2-amine
CID 106958258
2-(1-chloroethyl)-5-(2-methylpropyl)-1,3,4-oxadiazole
CID 16768352
(5-octyl-1,3,4-oxadiazol-2-yl)methanamine
CID 65428930
N-[(5-nonyl-1,3,4-oxadiazol-2-yl)methyl]propan-2-amine
CID 65427375
2-(3-bromopropyl)-5-tridecyl-1,3,4-oxadiazole
CID 86073528

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole?
The IUPAC name of 2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole (CID 65448540) is 2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole is CCCCCCCCc1nnc(C(C)Cl)o1.
What is the InChIKey of 2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole?
The InChIKey is RPQFYQSFKQXOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O/c1-3-4-5-6-7-8-9-11-14-15-12(16-11)10(2)13/h10H,3-9H2,1-2H3.
What are the key properties of 2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole?
2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole has a molecular weight of 244.77 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-5-octyl-1,3,4-oxadiazole is sourced from PubChem (CID 65448540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).