3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole

C13H15BrN2O — CID 13237467

IUPAC3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole
SMILESCc1cc(Br)cc(C)c1-c1noc(C(C)C)n1
InChIInChI=1S/C13H15BrN2O/c1-7(2)13-15-12(16-17-13)11-8(3)5-10(14)6-9(11)4/h5-7H,1-4H3
InChIKeyXKPMHIUJCNHEBI-UHFFFAOYSA-N
MW295.18 g/mol
LogP4.24
Rot. Bonds2

About 3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole

3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 13237467) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID13237467
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole
SMILESCc1cc(Br)cc(C)c1-c1noc(C(C)C)n1
InChIInChI=1S/C13H15BrN2O/c1-7(2)13-15-12(16-17-13)11-8(3)5-10(14)6-9(11)4/h5-7H,1-4H3
InChIKeyXKPMHIUJCNHEBI-UHFFFAOYSA-N
XLogP4.24
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103084112
(1S,2R)-1-amino-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 103083443
3-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 114329314
3-chloro-5-propan-2-yl-1,2,4-oxadiazole
CID 51000283
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-one
CID 103084052
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-amine
CID 103084077
3-(3-bromo-4-methylphenyl)-5-(1-chloroethyl)-1,2,4-oxadiazole
CID 107916206
4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenol
CID 135912791
3-(1,2-oxazol-3-yl)-5-propan-2-yl-1,2,4-oxadiazole
CID 131019081
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 103084080
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 103083344

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole (CID 13237467) is 3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole is Cc1cc(Br)cc(C)c1-c1noc(C(C)C)n1.
What is the InChIKey of 3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is XKPMHIUJCNHEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c1-7(2)13-15-12(16-17-13)11-8(3)5-10(14)6-9(11)4/h5-7H,1-4H3.
What are the key properties of 3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole?
3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 295.18 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2,6-dimethylphenyl)-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 13237467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).