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

C13H13BrN2O2 — CID 63344754

IUPAC1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C13H13BrN2O2/c1-2-3-11(17)8-12-15-13(16-18-12)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyQFDADSOGCXDRJN-UHFFFAOYSA-N
MW309.16 g/mol
LogP3.41
Rot. Bonds5

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

1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (PubChem CID 63344754) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.

Molecular Properties

Compound Name1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
PubChem CID63344754
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Name1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
SMILESCCCC(=O)Cc1nc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C13H13BrN2O2/c1-2-3-11(17)8-12-15-13(16-18-12)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3
InChIKeyQFDADSOGCXDRJN-UHFFFAOYSA-N
XLogP3.41
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-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

3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-butylpropanamide
CID 99722466
1-(3-naphthalen-1-yl-1,2,4-oxadiazol-5-yl)pentan-2-one
CID 63344511
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 100759222
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-1-(4-ethylpiperazin-1-yl)propan-1-one
CID 100759851
4-bromo-N-ethyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8835920
1-[3-[(3-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63344195
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348856
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-[(2S)-1-fluoropropan-2-yl]propanamide
CID 166260796
3-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-(3-ethoxypropyl)propanamide
CID 100759815
3-[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]-N-propylpropanamide
CID 17101446
1-[3-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63346845
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 62826780

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The IUPAC name of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one (CID 63344754) is 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one.
What is the SMILES notation for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The canonical SMILES for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is CCCC(=O)Cc1nc(-c2ccc(Br)cc2)no1.
What is the InChIKey of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
The InChIKey is QFDADSOGCXDRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-2-3-11(17)8-12-15-13(16-18-12)9-4-6-10(14)7-5-9/h4-7H,2-3,8H2,1H3.
What are the key properties of 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one?
1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one has a molecular weight of 309.16 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one is sourced from PubChem (CID 63344754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).