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

C9H6ClIN2O — CID 28978814

IUPAC3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole
SMILESClCc1noc(-c2ccc(I)cc2)n1
InChIInChI=1S/C9H6ClIN2O/c10-5-8-12-9(14-13-8)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyUECHGIKGGWUOCT-UHFFFAOYSA-N
MW320.52 g/mol
LogP3.08
Rot. Bonds2

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

3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole (PubChem CID 28978814) has the molecular formula C9H6ClIN2O and a molecular weight of 320.52 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole
PubChem CID28978814
Molecular FormulaC9H6ClIN2O
Molecular Weight320.52 g/mol
Exact Mass319.92
IUPAC Name3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole
SMILESClCc1noc(-c2ccc(I)cc2)n1
InChIInChI=1S/C9H6ClIN2O/c10-5-8-12-9(14-13-8)6-1-3-7(11)4-2-6/h1-4H,5H2
InChIKeyUECHGIKGGWUOCT-UHFFFAOYSA-N
XLogP3.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.52
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61323759
5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 43120201
3,5-bis(4-iodophenyl)-1,2,4-oxadiazole
CID 21231936
5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941938
2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 870621
2-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 61326285
5-(4-bromo-2-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 43120179
4-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]-N-methylaniline
CID 44560734
1-[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]-2-methylpropan-1-amine
CID 61325232
3-ethyl-5-phenyl-1,2,4-oxadiazole
CID 20678688
5-(2-bromo-5-methoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941934
3-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]-5-fluorobenzonitrile
CID 67070618

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole (CID 28978814) is 3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole is ClCc1noc(-c2ccc(I)cc2)n1.
What is the InChIKey of 3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole?
The InChIKey is UECHGIKGGWUOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClIN2O/c10-5-8-12-9(14-13-8)6-1-3-7(11)4-2-6/h1-4H,5H2.
What are the key properties of 3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole has a molecular weight of 320.52 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 28978814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).