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

C14H16N2O2 — CID 63344884

IUPAC1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(Cc2ccccc2C)no1
InChIInChI=1S/C14H16N2O2/c1-3-12(17)9-14-15-13(16-18-14)8-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKeyGWEJQUSQIQHHSX-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.49
Rot. Bonds5

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

1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344884) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344884
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(Cc2ccccc2C)no1
InChIInChI=1S/C14H16N2O2/c1-3-12(17)9-14-15-13(16-18-14)8-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3
InChIKeyGWEJQUSQIQHHSX-UHFFFAOYSA-N
XLogP2.49
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopropyl-2-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanone
CID 55202009
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292
1-[3-[(2,6-dichlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63345558
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845
1-[3-(pyridin-3-ylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344252
3,3-dimethyl-1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63349339
1-(3-benzyl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63346618
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524317
3-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55201821
methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
CID 96563554
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]methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909685

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344884) is 1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CCC(=O)Cc1nc(Cc2ccccc2C)no1.
What is the InChIKey of 1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is GWEJQUSQIQHHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-3-12(17)9-14-15-13(16-18-14)8-11-7-5-4-6-10(11)2/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 244.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).