2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

C21H14BrN3O3 — CID 130471765

IUPAC2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Br)cc21
InChIInChI=1S/C21H14BrN3O3/c1-23-16-9-14(22)15(10-17(16)24(2)21(23)28)25-19(26)12-7-3-5-11-6-4-8-13(18(11)12)20(25)27/h3-10H,1-2H3
InChIKeyJJGHZALDUUMGCU-UHFFFAOYSA-N
MW436.27 g/mol
LogP3.59
Rot. Bonds1

About 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione

2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130471765) has the molecular formula C21H14BrN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130471765
Molecular FormulaC21H14BrN3O3
Molecular Weight436.27 g/mol
Exact Mass435.02
IUPAC Name2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Br)cc21
InChIInChI=1S/C21H14BrN3O3/c1-23-16-9-14(22)15(10-17(16)24(2)21(23)28)25-19(26)12-7-3-5-11-6-4-8-13(18(11)12)20(25)27/h3-10H,1-2H3
InChIKeyJJGHZALDUUMGCU-UHFFFAOYSA-N
XLogP3.59
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-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

5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472058
5-amino-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471871
6-chloro-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471855
5,6-dibromo-1,3-dimethylbenzimidazol-2-one
CID 3517091
2-[6-(dimethylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]isoindole-1,3-dione
CID 168516832
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970
6-(azepan-1-yl)-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472264
2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 130471856
5-bromo-2-(2-methylphenyl)benzo[de]isoquinoline-1,3-dione
CID 1301025
2-[3-methyl-6-(4-methylpiperazin-1-yl)-2-oxo-1H-benzimidazol-5-yl]benzo[de]isoquinoline-1,3-dione
CID 130471766
2-pyren-1-ylbenzo[de]isoquinoline-1,3-dione
CID 102336570
5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471692

Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130471765) is 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cn1c(=O)n(C)c2cc(N3C(=O)c4cccc5cccc(c45)C3=O)c(Br)cc21.
What is the InChIKey of 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is JJGHZALDUUMGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O3/c1-23-16-9-14(22)15(10-17(16)24(2)21(23)28)25-19(26)12-7-3-5-11-6-4-8-13(18(11)12)20(25)27/h3-10H,1-2H3.
What are the key properties of 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 436.27 g/mol, XLogP of 3.59, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130471765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).