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

C13H13BrN2O2 — CID 107915734

IUPAC1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C13H13BrN2O2/c1-3-9(17)7-12-15-13(16-18-12)10-5-4-8(2)6-11(10)14/h4-6H,3,7H2,1-2H3
InChIKeyHNKVOXXIANDLCQ-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.33
Rot. Bonds4

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

1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 107915734) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID107915734
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCCC(=O)Cc1nc(-c2ccc(C)cc2Br)no1
InChIInChI=1S/C13H13BrN2O2/c1-3-9(17)7-12-15-13(16-18-12)10-5-4-8(2)6-11(10)14/h4-6H,3,7H2,1-2H3
InChIKeyHNKVOXXIANDLCQ-UHFFFAOYSA-N
XLogP3.33
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-one
CID 114015496
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-one
CID 107915735
5-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentanoic acid
CID 107915268
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 114015506
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104881067
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104881098
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-1,1,1-trifluoropropan-2-ol
CID 107915774
1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 114015509
N-[[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 114015428
3-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015498
3-(2-bromo-4-methylphenyl)-5-(1-bromopropyl)-1,2,4-oxadiazole
CID 107915033
4-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 107916182

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 107915734) is 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CCC(=O)Cc1nc(-c2ccc(C)cc2Br)no1.
What is the InChIKey of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is HNKVOXXIANDLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-3-9(17)7-12-15-13(16-18-12)10-5-4-8(2)6-11(10)14/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
1-[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 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 107915734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).