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

C9H6BrClN2O — CID 43120201

IUPAC5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
SMILESClCc1noc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C9H6BrClN2O/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5H2
InChIKeyDJFUKRJFOXPFCT-UHFFFAOYSA-N
MW273.52 g/mol
LogP3.24
Rot. Bonds2

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

5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole (PubChem CID 43120201) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is 5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
PubChem CID43120201
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
SMILESClCc1noc(-c2ccc(Br)cc2)n1
InChIInChI=1S/C9H6BrClN2O/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5H2
InChIKeyDJFUKRJFOXPFCT-UHFFFAOYSA-N
XLogP3.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-(4-iodophenyl)-1,2,4-oxadiazole
CID 28978814
2-[5-(4-bromophenyl)-1,2,4-oxadiazol-3-yl]-N-methylethanamine
CID 62343277
5-(4-bromo-2-fluorophenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 43120179
5-(4-butoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941938
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
2-(4-bromophenyl)-5-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 30657321
3-[(4-bromophenyl)sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 54095590
2-[3-(chloromethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 870621
5-(2-bromo-5-methoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941934
3-(bromomethyl)-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 130536091
[5-(4-iodophenyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 61323759
4-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]-2-fluoroaniline
CID 63187882

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole (CID 43120201) is 5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole is ClCc1noc(-c2ccc(Br)cc2)n1.
What is the InChIKey of 5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
The InChIKey is DJFUKRJFOXPFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c10-7-3-1-6(2-4-7)9-12-8(5-11)13-14-9/h1-4H,5H2.
What are the key properties of 5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole?
5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole has a molecular weight of 273.52 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-3-(chloromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 43120201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).