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

C16H17BrN2O2 — CID 103084048

IUPAC2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone
SMILESCc1cc(Br)ccc1-c1noc(CC(=O)C2CCCC2)n1
InChIInChI=1S/C16H17BrN2O2/c1-10-8-12(17)6-7-13(10)16-18-15(21-19-16)9-14(20)11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3
InChIKeyUQJIULMJFDGBQC-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.11
Rot. Bonds4

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

2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone (PubChem CID 103084048) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone.

Molecular Properties

Compound Name2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone
PubChem CID103084048
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone
SMILESCc1cc(Br)ccc1-c1noc(CC(=O)C2CCCC2)n1
InChIInChI=1S/C16H17BrN2O2/c1-10-8-12(17)6-7-13(10)16-18-15(21-19-16)9-14(20)11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3
InChIKeyUQJIULMJFDGBQC-UHFFFAOYSA-N
XLogP4.11
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanamine
CID 103084091
3-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 103083488
[1-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 103083398
1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-ol
CID 103084073
3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 103084122
(1S)-1-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 103084135
N-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103083454
3-(4-bromo-2-methylphenyl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 103083276
2-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]butan-1-amine
CID 103083322
1-cyclopentyl-2-[3-(6-methoxypyrimidin-4-yl)-1,2,4-oxadiazol-5-yl]ethanone
CID 102952993
1-cyclopropyl-2-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 63344667
4-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylcyclohexan-1-amine
CID 103084081

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone?
The IUPAC name of 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone (CID 103084048) is 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone.
What is the SMILES notation for 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone?
The canonical SMILES for 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone is Cc1cc(Br)ccc1-c1noc(CC(=O)C2CCCC2)n1.
What is the InChIKey of 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone?
The InChIKey is UQJIULMJFDGBQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-10-8-12(17)6-7-13(10)16-18-15(21-19-16)9-14(20)11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3.
What are the key properties of 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone?
2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone has a molecular weight of 349.23 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-cyclopentylethanone is sourced from PubChem (CID 103084048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).