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

C9H7ClN2O — CID 966714

IUPAC5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole
SMILESClCc1nc(-c2ccccc2)no1
InChIInChI=1S/C9H7ClN2O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyXMSYUUPMPGDIOE-UHFFFAOYSA-N
MW194.62 g/mol
LogP2.48
Rot. Bonds2

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

5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole (PubChem CID 966714) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole
PubChem CID966714
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole
SMILESClCc1nc(-c2ccccc2)no1
InChIInChI=1S/C9H7ClN2O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyXMSYUUPMPGDIOE-UHFFFAOYSA-N
XLogP2.48
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 52.48
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-phenyl-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole (CID 966714) is 5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole is ClCc1nc(-c2ccccc2)no1.
What is the InChIKey of 5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole?
The InChIKey is XMSYUUPMPGDIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole?
5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole has a molecular weight of 194.62 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole is sourced from PubChem (CID 966714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).