2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione

C18H12BrN3O3 — CID 8895528

IUPAC2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C18H12BrN3O3/c19-12-5-3-4-11(10-12)16-20-15(25-21-16)8-9-22-17(23)13-6-1-2-7-14(13)18(22)24/h1-7,10H,8-9H2
InChIKeyJDKWVPRUCLERFQ-UHFFFAOYSA-N
MW398.22 g/mol
LogP3.34
Rot. Bonds4

About 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione

2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 8895528) has the molecular formula C18H12BrN3O3 and a molecular weight of 398.22 g/mol. Its IUPAC name is 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID8895528
Molecular FormulaC18H12BrN3O3
Molecular Weight398.22 g/mol
Exact Mass397.01
IUPAC Name2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1nc(-c2cccc(Br)c2)no1
InChIInChI=1S/C18H12BrN3O3/c19-12-5-3-4-11(10-12)16-20-15(25-21-16)8-9-22-17(23)13-6-1-2-7-14(13)18(22)24/h1-7,10H,8-9H2
InChIKeyJDKWVPRUCLERFQ-UHFFFAOYSA-N
XLogP3.34
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione 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

2-[5-(3-phenyl-1,2,4-oxadiazol-5-yl)pentyl]isoindole-1,3-dione
CID 2231979
2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17380564
3-(3-bromophenyl)-5-(iodomethyl)-1,2,4-oxadiazole
CID 64787760
4-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63348158
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 60683326
5-nitro-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]isoindole-1,3-dione
CID 32706022
2-[5-(3-bromophenyl)-1,2,4-oxadiazol-3-yl]-5-methylbenzo[b][1,4]benzothiazepin-6-one
CID 53095415
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]isoindole-1,3-dione
CID 17423413
2-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 9467542
1-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-3,4-diol
CID 106672017
3-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
CID 46606466
2-[5-[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]pentyl]isoindole-1,3-dione
CID 19326552

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione (CID 8895528) is 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1nc(-c2cccc(Br)c2)no1.
What is the InChIKey of 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is JDKWVPRUCLERFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN3O3/c19-12-5-3-4-11(10-12)16-20-15(25-21-16)8-9-22-17(23)13-6-1-2-7-14(13)18(22)24/h1-7,10H,8-9H2.
What are the key properties of 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione?
2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 398.22 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 8895528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).