5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole

C16H23ClN2O — CID 79995140

IUPAC5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole
SMILESCC12CC3CC(C)(C1)CC(c1noc(CCCl)n1)(C3)C2
InChIInChI=1S/C16H23ClN2O/c1-14-5-11-6-15(2,8-14)10-16(7-11,9-14)13-18-12(3-4-17)20-19-13/h11H,3-10H2,1-2H3
InChIKeyAKFGSCCPZQHYLU-UHFFFAOYSA-N
MW294.83 g/mol
LogP4.10
Rot. Bonds3

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

5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole (PubChem CID 79995140) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole
PubChem CID79995140
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole
SMILESCC12CC3CC(C)(C1)CC(c1noc(CCCl)n1)(C3)C2
InChIInChI=1S/C16H23ClN2O/c1-14-5-11-6-15(2,8-14)10-16(7-11,9-14)13-18-12(3-4-17)20-19-13/h11H,3-10H2,1-2H3
InChIKeyAKFGSCCPZQHYLU-UHFFFAOYSA-N
XLogP4.10
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.10
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-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole (CID 79995140) is 5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole is CC12CC3CC(C)(C1)CC(c1noc(CCCl)n1)(C3)C2.
What is the InChIKey of 5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole?
The InChIKey is AKFGSCCPZQHYLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-14-5-11-6-15(2,8-14)10-16(7-11,9-14)13-18-12(3-4-17)20-19-13/h11H,3-10H2,1-2H3.
What are the key properties of 5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole has a molecular weight of 294.83 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(3,5-dimethyl-1-adamantyl)-1,2,4-oxadiazole is sourced from PubChem (CID 79995140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).