5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole

C10H9ClN2O — CID 12044213

IUPAC5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole
SMILESClCc1noc(Cc2ccccc2)n1
InChIInChI=1S/C10H9ClN2O/c11-7-9-12-10(14-13-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyXECLIXXHUYTYJD-UHFFFAOYSA-N
MW208.65 g/mol
LogP2.40
Rot. Bonds3

About 5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole

5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole (PubChem CID 12044213) has the molecular formula C10H9ClN2O and a molecular weight of 208.65 g/mol. Its IUPAC name is 5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole
PubChem CID12044213
Molecular FormulaC10H9ClN2O
Molecular Weight208.65 g/mol
Exact Mass208.04
IUPAC Name5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole
SMILESClCc1noc(Cc2ccccc2)n1
InChIInChI=1S/C10H9ClN2O/c11-7-9-12-10(14-13-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyXECLIXXHUYTYJD-UHFFFAOYSA-N
XLogP2.40
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.65
LogP ≤ 52.40
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-benzyl-3-(chloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole (CID 12044213) is 5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole is ClCc1noc(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole?
The InChIKey is XECLIXXHUYTYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O/c11-7-9-12-10(14-13-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole?
5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole has a molecular weight of 208.65 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 12044213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).