2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one

C16H18N2O2 — CID 63344321

IUPAC2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
SMILESCC(C)c1ccc(-c2noc(C3CCCC3=O)n2)cc1
InChIInChI=1S/C16H18N2O2/c1-10(2)11-6-8-12(9-7-11)15-17-16(20-18-15)13-4-3-5-14(13)19/h6-10,13H,3-5H2,1-2H3
InChIKeyNBHUSNVXAVZZGK-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.70
Rot. Bonds3

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

2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one (PubChem CID 63344321) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
PubChem CID63344321
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
SMILESCC(C)c1ccc(-c2noc(C3CCCC3=O)n2)cc1
InChIInChI=1S/C16H18N2O2/c1-10(2)11-6-8-12(9-7-11)15-17-16(20-18-15)13-4-3-5-14(13)19/h6-10,13H,3-5H2,1-2H3
InChIKeyNBHUSNVXAVZZGK-UHFFFAOYSA-N
XLogP3.70
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.70
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-bromo-3,5-dimethylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 114331171
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63346364
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one
CID 63344313
2-[3-(2-chlorophenyl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344549
2-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 63344285
2-[3-(2-methylfuran-3-yl)-1,2,4-oxadiazol-5-yl]cycloheptan-1-one
CID 104790947
2,2-dimethyl-1-[3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]propan-1-one
CID 3225938
2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-one
CID 63344671
2-(3-isoquinolin-1-yl-1,2,4-oxadiazol-5-yl)cyclopentan-1-one
CID 63949890
2-ethyl-1-[(3R)-3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 1454190
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]oxan-4-one
CID 106473823

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
The IUPAC name of 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one (CID 63344321) is 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
The canonical SMILES for 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one is CC(C)c1ccc(-c2noc(C3CCCC3=O)n2)cc1.
What is the InChIKey of 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
The InChIKey is NBHUSNVXAVZZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10(2)11-6-8-12(9-7-11)15-17-16(20-18-15)13-4-3-5-14(13)19/h6-10,13H,3-5H2,1-2H3.
What are the key properties of 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one?
2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one has a molecular weight of 270.33 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-one is sourced from PubChem (CID 63344321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).