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

C21H14BrN3O3 — CID 130471692

IUPAC5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)c3cccc4cc(Br)cc(c34)C1=O)[nH]c(=O)n2C
InChIInChI=1S/C21H14BrN3O3/c1-10-6-17-15(23-21(28)24(17)2)9-16(10)25-19(26)13-5-3-4-11-7-12(22)8-14(18(11)13)20(25)27/h3-9H,1-2H3,(H,23,28)
InChIKeyVAWYNDYDJPMMPK-UHFFFAOYSA-N
MW436.27 g/mol
LogP3.89
Rot. Bonds1

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

5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130471692) has the molecular formula C21H14BrN3O3 and a molecular weight of 436.27 g/mol. Its IUPAC name is 5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130471692
Molecular FormulaC21H14BrN3O3
Molecular Weight436.27 g/mol
Exact Mass435.02
IUPAC Name5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCc1cc2c(cc1N1C(=O)c3cccc4cc(Br)cc(c34)C1=O)[nH]c(=O)n2C
InChIInChI=1S/C21H14BrN3O3/c1-10-6-17-15(23-21(28)24(17)2)9-16(10)25-19(26)13-5-3-4-11-7-12(22)8-14(18(11)13)20(25)27/h3-9H,1-2H3,(H,23,28)
InChIKeyVAWYNDYDJPMMPK-UHFFFAOYSA-N
XLogP3.89
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione with MolForge

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Launch Full Analysis

Related Compounds

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
5-amino-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472058
2-(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471765
6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130472237
5-bromo-3,6-dimethyl-1H-benzimidazol-2-one;ethane
CID 177355002
5-bromo-2-(2,2-dimethylpropyl)benzo[de]isoquinoline-1,3-dione
CID 57338929
4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate
CID 54678235
6-chloro-2-(1,3,6-trimethyl-2-oxobenzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
CID 130471855
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
5-bromo-2-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]benzo[de]isoquinoline-1,3-dione
CID 1330826

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130471692) is 5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cc1cc2c(cc1N1C(=O)c3cccc4cc(Br)cc(c34)C1=O)[nH]c(=O)n2C.
What is the InChIKey of 5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is VAWYNDYDJPMMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrN3O3/c1-10-6-17-15(23-21(28)24(17)2)9-16(10)25-19(26)13-5-3-4-11-7-12(22)8-14(18(11)13)20(25)27/h3-9H,1-2H3,(H,23,28).
What are the key properties of 5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 436.27 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1,6-dimethyl-2-oxo-3H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130471692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).