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

C20H12BrN3O3 — CID 130472237

IUPAC6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)[nH]c2ccc(N3C(=O)c4cccc5c(Br)ccc(c45)C3=O)cc21
InChIInChI=1S/C20H12BrN3O3/c1-23-16-9-10(5-8-15(16)22-20(23)27)24-18(25)12-4-2-3-11-14(21)7-6-13(17(11)12)19(24)26/h2-9H,1H3,(H,22,27)
InChIKeyFQCRIOZVYXLNOA-UHFFFAOYSA-N
MW422.24 g/mol
LogP3.58
Rot. Bonds1

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

6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (PubChem CID 130472237) has the molecular formula C20H12BrN3O3 and a molecular weight of 422.24 g/mol. Its IUPAC name is 6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
PubChem CID130472237
Molecular FormulaC20H12BrN3O3
Molecular Weight422.24 g/mol
Exact Mass421.01
IUPAC Name6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione
SMILESCn1c(=O)[nH]c2ccc(N3C(=O)c4cccc5c(Br)ccc(c45)C3=O)cc21
InChIInChI=1S/C20H12BrN3O3/c1-23-16-9-10(5-8-15(16)22-20(23)27)24-18(25)12-4-2-3-11-14(21)7-6-13(17(11)12)19(24)26/h2-9H,1H3,(H,22,27)
InChIKeyFQCRIOZVYXLNOA-UHFFFAOYSA-N
XLogP3.58
TPSA75.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione (CID 130472237) is 6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is Cn1c(=O)[nH]c2ccc(N3C(=O)c4cccc5c(Br)ccc(c45)C3=O)cc21.
What is the InChIKey of 6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is FQCRIOZVYXLNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrN3O3/c1-23-16-9-10(5-8-15(16)22-20(23)27)24-18(25)12-4-2-3-11-14(21)7-6-13(17(11)12)19(24)26/h2-9H,1H3,(H,22,27).
What are the key properties of 6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione?
6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 422.24 g/mol, XLogP of 3.58, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(3-methyl-2-oxo-1H-benzimidazol-5-yl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 130472237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).