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

C14H16N2O2 — CID 63561813

IUPAC2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C14H16N2O2/c1-4-12(17)10(3)14-15-13(16-18-14)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3
InChIKeyKMCCNKQFLMEHLV-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.13
Rot. Bonds4

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

2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one (PubChem CID 63561813) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one.

Molecular Properties

Compound Name2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
PubChem CID63561813
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
SMILESCCC(=O)C(C)c1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C14H16N2O2/c1-4-12(17)10(3)14-15-13(16-18-14)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3
InChIKeyKMCCNKQFLMEHLV-UHFFFAOYSA-N
XLogP3.13
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 83286620
2,2-dimethyl-N-[(1S)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]propanamide
CID 7449663
5-[1-(3-methylphenoxy)ethyl]-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 6472807
N-[(1R,2S)-2-methyl-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]butyl]furan-2-carboxamide
CID 98370359
3-amino-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-ol
CID 114006924
2-[3-(3-methylfuran-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 104807574
3-ethyl-1-methyl-N-[(1R)-1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]pyrazole-5-carboxamide
CID 167186137
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpentan-2-amine
CID 63347489
2-fluoro-N-[1-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101311
3-methyl-N-[1-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 17101235
2-[3-(2-methyl-5-nitrophenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 63561053
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The IUPAC name of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one (CID 63561813) is 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one.
What is the SMILES notation for 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The canonical SMILES for 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one is CCC(=O)C(C)c1nc(-c2cccc(C)c2)no1.
What is the InChIKey of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
The InChIKey is KMCCNKQFLMEHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-4-12(17)10(3)14-15-13(16-18-14)11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3.
What are the key properties of 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one?
2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one has a molecular weight of 244.29 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-3-one is sourced from PubChem (CID 63561813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).