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

C15H18N2O2 — CID 55201821

IUPAC3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(Cc2ccccc2C)no1
InChIInChI=1S/C15H18N2O2/c1-4-13(11(3)18)15-16-14(17-19-15)9-12-8-6-5-7-10(12)2/h5-8,13H,4,9H2,1-3H3
InChIKeyHETBGLYCJJMVHL-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.05
Rot. Bonds5

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

3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 55201821) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID55201821
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCC(C(C)=O)c1nc(Cc2ccccc2C)no1
InChIInChI=1S/C15H18N2O2/c1-4-13(11(3)18)15-16-14(17-19-15)9-12-8-6-5-7-10(12)2/h5-8,13H,4,9H2,1-3H3
InChIKeyHETBGLYCJJMVHL-UHFFFAOYSA-N
XLogP3.05
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344884
(R)-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 104898615
cyclopropyl-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 62695171
3-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344563
3-[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 115347250
3-ethyl-5-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91906883
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292
5-chloro-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 62596855
5-[1-(azetidin-3-yl)ethyl]-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
CID 116682489
3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
CID 63771150
ethyl 2-methyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoate
CID 79482945
3-[3-[(3-chlorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 66147100

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 55201821) is 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one is CCC(C(C)=O)c1nc(Cc2ccccc2C)no1.
What is the InChIKey of 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is HETBGLYCJJMVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-4-13(11(3)18)15-16-14(17-19-15)9-12-8-6-5-7-10(12)2/h5-8,13H,4,9H2,1-3H3.
What are the key properties of 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one?
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 258.32 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 55201821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).