5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole

C9H6BrClN2O — CID 112571812

IUPAC5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole
SMILESCc1cc(Br)ccc1-c1nc(Cl)no1
InChIInChI=1S/C9H6BrClN2O/c1-5-4-6(10)2-3-7(5)8-12-9(11)13-14-8/h2-4H,1H3
InChIKeyYWHDOWBEMSLWAA-UHFFFAOYSA-N
MW273.52 g/mol
LogP3.46
Rot. Bonds1

About 5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole

5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole (PubChem CID 112571812) has the molecular formula C9H6BrClN2O and a molecular weight of 273.52 g/mol. Its IUPAC name is 5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole
PubChem CID112571812
Molecular FormulaC9H6BrClN2O
Molecular Weight273.52 g/mol
Exact Mass271.94
IUPAC Name5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole
SMILESCc1cc(Br)ccc1-c1nc(Cl)no1
InChIInChI=1S/C9H6BrClN2O/c1-5-4-6(10)2-3-7(5)8-12-9(11)13-14-8/h2-4H,1H3
InChIKeyYWHDOWBEMSLWAA-UHFFFAOYSA-N
XLogP3.46
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.52
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-chloroaniline
CID 103083253
2-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 61325265
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61325629
ethyl 5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazole-3-carboxylate
CID 63382989
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795645
5-(4-bromo-2-methylphenyl)-4-chloro-1,2-oxazol-3-amine
CID 79557098
1-[5-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-3-yl]-2-propoxyethanamine
CID 104634361
3-chloro-5-(4-chloro-2-fluorophenyl)-1,2,4-oxadiazole
CID 112572126
3-(1-chloroethyl)-5-(2,4-dibromophenyl)-1,2,4-oxadiazole
CID 107939307
3-chloro-5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
CID 112572130
5-(4-bromo-2-methylphenyl)-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole
CID 120957282
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole?
The IUPAC name of 5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole (CID 112571812) is 5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole.
What is the SMILES notation for 5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole?
The canonical SMILES for 5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole is Cc1cc(Br)ccc1-c1nc(Cl)no1.
What is the InChIKey of 5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole?
The InChIKey is YWHDOWBEMSLWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrClN2O/c1-5-4-6(10)2-3-7(5)8-12-9(11)13-14-8/h2-4H,1H3.
What are the key properties of 5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole?
5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole has a molecular weight of 273.52 g/mol, XLogP of 3.46, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2-methylphenyl)-3-chloro-1,2,4-oxadiazole is sourced from PubChem (CID 112571812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).