3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid

C20H12BrNO4 — CID 1202882

IUPAC3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O
InChIInChI=1S/C20H12BrNO4/c1-10-5-6-12(20(25)26)8-16(10)22-18(23)14-4-2-3-11-7-13(21)9-15(17(11)14)19(22)24/h2-9H,1H3,(H,25,26)
InChIKeyGYAJCQFGNGJZMC-UHFFFAOYSA-N
MW410.22 g/mol
LogP4.41
Rot. Bonds2

About 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid

3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid (PubChem CID 1202882) has the molecular formula C20H12BrNO4 and a molecular weight of 410.22 g/mol. Its IUPAC name is 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid.

Molecular Properties

Compound Name3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid
PubChem CID1202882
Molecular FormulaC20H12BrNO4
Molecular Weight410.22 g/mol
Exact Mass408.99
IUPAC Name3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O
InChIInChI=1S/C20H12BrNO4/c1-10-5-6-12(20(25)26)8-16(10)22-18(23)14-4-2-3-11-7-13(21)9-15(17(11)14)19(22)24/h2-9H,1H3,(H,25,26)
InChIKeyGYAJCQFGNGJZMC-UHFFFAOYSA-N
XLogP4.41
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.22
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid?
The IUPAC name of 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid (CID 1202882) is 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid.
What is the SMILES notation for 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid?
The canonical SMILES for 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1N1C(=O)c2cccc3cc(Br)cc(c23)C1=O.
What is the InChIKey of 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid?
The InChIKey is GYAJCQFGNGJZMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrNO4/c1-10-5-6-12(20(25)26)8-16(10)22-18(23)14-4-2-3-11-7-13(21)9-15(17(11)14)19(22)24/h2-9H,1H3,(H,25,26).
What are the key properties of 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid?
3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid has a molecular weight of 410.22 g/mol, XLogP of 4.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-methylbenzoic acid is sourced from PubChem (CID 1202882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).