2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one

C15H15BrN2O2 — CID 114331171

IUPAC2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
SMILESCc1cc(-c2noc(C3CCCC3=O)n2)cc(C)c1Br
InChIInChI=1S/C15H15BrN2O2/c1-8-6-10(7-9(2)13(8)16)14-17-15(20-18-14)11-4-3-5-12(11)19/h6-7,11H,3-5H2,1-2H3
InChIKeyGBIFUAZWXQTCSW-UHFFFAOYSA-N
MW335.20 g/mol
LogP3.95
Rot. Bonds2

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

2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one (PubChem CID 114331171) has the molecular formula C15H15BrN2O2 and a molecular weight of 335.20 g/mol. Its IUPAC name is 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
PubChem CID114331171
Molecular FormulaC15H15BrN2O2
Molecular Weight335.20 g/mol
Exact Mass334.03
IUPAC Name2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
SMILESCc1cc(-c2noc(C3CCCC3=O)n2)cc(C)c1Br
InChIInChI=1S/C15H15BrN2O2/c1-8-6-10(7-9(2)13(8)16)14-17-15(20-18-14)11-4-3-5-12(11)19/h6-7,11H,3-5H2,1-2H3
InChIKeyGBIFUAZWXQTCSW-UHFFFAOYSA-N
XLogP3.95
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.20
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 106849924
2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344321
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63346364
3-(4-bromo-3,5-dimethylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 104915212
3-[3-(2,6-dimethyl-4-pyridinyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107504613
3-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 107915760
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 104790947
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344313
3-(4-bromo-3,5-dimethylphenyl)-5-methyl-1,2,4-oxadiazole
CID 86697340
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63344671
2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344285
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclopentan-1-one
CID 63949890

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
The IUPAC name of 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one (CID 114331171) is 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
The canonical SMILES for 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one is Cc1cc(-c2noc(C3CCCC3=O)n2)cc(C)c1Br.
What is the InChIKey of 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
The InChIKey is GBIFUAZWXQTCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-8-6-10(7-9(2)13(8)16)14-17-15(20-18-14)11-4-3-5-12(11)19/h6-7,11H,3-5H2,1-2H3.
What are the key properties of 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one has a molecular weight of 335.20 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one is sourced from PubChem (CID 114331171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).