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

C9H6Cl2N2O — CID 2735758

IUPAC5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESClCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C9H6Cl2N2O/c10-5-8-12-9(13-14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyBJVYSQGEJHKTBW-UHFFFAOYSA-N
MW229.07 g/mol
LogP3.13
Rot. Bonds2

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

5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole (PubChem CID 2735758) has the molecular formula C9H6Cl2N2O and a molecular weight of 229.07 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
PubChem CID2735758
Molecular FormulaC9H6Cl2N2O
Molecular Weight229.07 g/mol
Exact Mass227.99
IUPAC Name5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole
SMILESClCc1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C9H6Cl2N2O/c10-5-8-12-9(13-14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyBJVYSQGEJHKTBW-UHFFFAOYSA-N
XLogP3.13
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 53.13
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-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole (CID 2735758) is 5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole is ClCc1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole?
The InChIKey is BJVYSQGEJHKTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl2N2O/c10-5-8-12-9(13-14-8)6-1-3-7(11)4-2-6/h1-4H,5H2.
What are the key properties of 5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole has a molecular weight of 229.07 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(4-chlorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2735758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).