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

C13H14N2O2 — CID 63346487

IUPAC3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C13H14N2O2/c1-8-4-6-11(7-5-8)12-14-13(17-15-12)9(2)10(3)16/h4-7,9H,1-3H3
InChIKeyPZFVTMJFGGDJSR-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.74
Rot. Bonds3

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

3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63346487) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63346487
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2ccc(C)cc2)no1
InChIInChI=1S/C13H14N2O2/c1-8-4-6-11(7-5-8)12-14-13(17-15-12)9(2)10(3)16/h4-7,9H,1-3H3
InChIKeyPZFVTMJFGGDJSR-UHFFFAOYSA-N
XLogP2.74
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344494
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015498
3-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107923151
3-[3-(1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65197908
1-[4-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]ethanone
CID 43073729
3-[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344368
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine;hydrochloride
CID 120833726
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
4-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenol
CID 135912791
4-fluoro-N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]benzamide
CID 17101349
N-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-4-pyridin-4-ylbenzamide
CID 25211295
N-[2-methyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propyl]benzamide
CID 83288740

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63346487) is 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(-c2ccc(C)cc2)no1.
What is the InChIKey of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is PZFVTMJFGGDJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-4-6-11(7-5-8)12-14-13(17-15-12)9(2)10(3)16/h4-7,9H,1-3H3.
What are the key properties of 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 230.27 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63346487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).