2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione

C21H12BrN3O2 — CID 168518731

IUPAC2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-c2nc3ccc(Br)cc3[nH]2)c1
InChIInChI=1S/C21H12BrN3O2/c22-13-8-9-17-18(11-13)24-19(23-17)12-4-3-5-14(10-12)25-20(26)15-6-1-2-7-16(15)21(25)27/h1-11H,(H,23,24)
InChIKeyVXVMJEAROKWYKA-UHFFFAOYSA-N
MW418.25 g/mol
LogP4.79
Rot. Bonds2

About 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione

2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 168518731) has the molecular formula C21H12BrN3O2 and a molecular weight of 418.25 g/mol. Its IUPAC name is 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione
PubChem CID168518731
Molecular FormulaC21H12BrN3O2
Molecular Weight418.25 g/mol
Exact Mass417.01
IUPAC Name2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1cccc(-c2nc3ccc(Br)cc3[nH]2)c1
InChIInChI=1S/C21H12BrN3O2/c22-13-8-9-17-18(11-13)24-19(23-17)12-4-3-5-14(10-12)25-20(26)15-6-1-2-7-16(15)21(25)27/h1-11H,(H,23,24)
InChIKeyVXVMJEAROKWYKA-UHFFFAOYSA-N
XLogP4.79
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]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

6-bromo-2-(3-bromophenyl)-1H-benzimidazole
CID 64722123
6-bromo-2-(3-iodophenyl)-1H-benzimidazole
CID 64724141
6-bromo-2-[4-(2-fluorophenyl)phenyl]-1H-benzimidazole
CID 66841439
6-bromo-2-(2-methylphenyl)-1H-benzimidazole
CID 64723328
6-bromo-2-(2-chlorophenyl)-1H-benzimidazole
CID 64723542
2-(3-bromophenyl)-6-chloro-1H-benzimidazole
CID 60646428
2-(3-bromophenyl)-1H-benzimidazole;ethane
CID 143816010
2-(6-bromonaphthalen-2-yl)-1H-benzimidazole
CID 115354152
2-(2-propan-2-yl-3H-benzimidazol-5-yl)isoindole-1,3-dione
CID 168516683
6-bromo-2-(3-chloro-4-fluorophenyl)-1H-benzimidazole
CID 71815925
2-[3-(3,4-dichlorophenyl)phenyl]isoindole-1,3-dione
CID 168517614
3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
CID 4644404

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione (CID 168518731) is 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1cccc(-c2nc3ccc(Br)cc3[nH]2)c1.
What is the InChIKey of 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is VXVMJEAROKWYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3O2/c22-13-8-9-17-18(11-13)24-19(23-17)12-4-3-5-14(10-12)25-20(26)15-6-1-2-7-16(15)21(25)27/h1-11H,(H,23,24).
What are the key properties of 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione?
2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 418.25 g/mol, XLogP of 4.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-bromo-1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168518731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).