1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one

C12H11BrN2O2 — CID 107915745

IUPAC1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(-c2ccc(C)c(Br)c2)no1
InChIInChI=1S/C12H11BrN2O2/c1-7-3-4-9(6-10(7)13)12-14-11(17-15-12)5-8(2)16/h3-4,6H,5H2,1-2H3
InChIKeyZLOFFYCFISYJLM-UHFFFAOYSA-N
MW295.14 g/mol
LogP2.94
Rot. Bonds3

About 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one

1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one (PubChem CID 107915745) has the molecular formula C12H11BrN2O2 and a molecular weight of 295.14 g/mol. Its IUPAC name is 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
PubChem CID107915745
Molecular FormulaC12H11BrN2O2
Molecular Weight295.14 g/mol
Exact Mass294.00
IUPAC Name1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
SMILESCC(=O)Cc1nc(-c2ccc(C)c(Br)c2)no1
InChIInChI=1S/C12H11BrN2O2/c1-7-3-4-9(6-10(7)13)12-14-11(17-15-12)5-8(2)16/h3-4,6H,5H2,1-2H3
InChIKeyZLOFFYCFISYJLM-UHFFFAOYSA-N
XLogP2.94
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.14
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015505
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915755
[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 82487508
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 82489421
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 104881000
1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutan-1-amine
CID 104881027
1-[[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-amine
CID 107916355
1-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 107504595
6-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]hexan-1-amine
CID 104880999
2-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopropylethanol
CID 107915804
4-[3-(3-bromo-4-chlorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 113337370
1-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346434

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The IUPAC name of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one (CID 107915745) is 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The canonical SMILES for 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one is CC(=O)Cc1nc(-c2ccc(C)c(Br)c2)no1.
What is the InChIKey of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
The InChIKey is ZLOFFYCFISYJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O2/c1-7-3-4-9(6-10(7)13)12-14-11(17-15-12)5-8(2)16/h3-4,6H,5H2,1-2H3.
What are the key properties of 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one?
1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one has a molecular weight of 295.14 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-one is sourced from PubChem (CID 107915745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).