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

C13H13BrN2O2 — CID 114015498

IUPAC3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C13H13BrN2O2/c1-7-4-5-10(11(14)6-7)12-15-13(18-16-12)8(2)9(3)17/h4-6,8H,1-3H3
InChIKeyDJNWDAXAYDVIFC-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.50
Rot. Bonds3

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

3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 114015498) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID114015498
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)C(C)c1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C13H13BrN2O2/c1-7-4-5-10(11(14)6-7)12-15-13(18-16-12)8(2)9(3)17/h4-6,8H,1-3H3
InChIKeyDJNWDAXAYDVIFC-UHFFFAOYSA-N
XLogP3.50
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-(2-bromo-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107282863
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 114015423
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346487
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915735
3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole
CID 107915033
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpentan-2-amine
CID 107915811
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 114015506
(1S)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 107915239
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 104881068
2-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpentan-3-amine
CID 107915847
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 107915734
(1R)-1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylsulfanylpropan-1-amine
CID 107915063

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 114015498) is 3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)C(C)c1nc(-c2ccc(C)cc2Br)no1.
What is the InChIKey of 3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is DJNWDAXAYDVIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-7-4-5-10(11(14)6-7)12-15-13(18-16-12)8(2)9(3)17/h4-6,8H,1-3H3.
What are the key properties of 3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 309.16 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 114015498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).