3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid

C15H10BrNO4 — CID 6426243

IUPAC3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C15H10BrNO4/c16-11-5-4-10-13-8(11)2-1-3-9(13)14(20)17(15(10)21)7-6-12(18)19/h1-5H,6-7H2,(H,18,19)
InChIKeyCJDSOGRMZZYECA-UHFFFAOYSA-N
MW348.15 g/mol
LogP2.67
Rot. Bonds3

About 3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid

3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid (PubChem CID 6426243) has the molecular formula C15H10BrNO4 and a molecular weight of 348.15 g/mol. Its IUPAC name is 3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
PubChem CID6426243
Molecular FormulaC15H10BrNO4
Molecular Weight348.15 g/mol
Exact Mass346.98
IUPAC Name3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O
InChIInChI=1S/C15H10BrNO4/c16-11-5-4-10-13-8(11)2-1-3-9(13)14(20)17(15(10)21)7-6-12(18)19/h1-5H,6-7H2,(H,18,19)
InChIKeyCJDSOGRMZZYECA-UHFFFAOYSA-N
XLogP2.67
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-(5-bromopentyl)benzo[de]isoquinoline-1,3-dione
CID 71592235
6-bromo-2-[2-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 59769116
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
CID 146591578
N-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl]prop-2-enamide
CID 132575718
6-bromo-2-[[4-(hydroxymethyl)phenyl]methyl]benzo[de]isoquinoline-1,3-dione
CID 175160869
4-(6-methoxy-1,3-dioxobenzo[de]isoquinolin-2-yl)butanoic acid
CID 102004284
8-bromo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione;6-bromo-2-(2-phenylethyl)benzo[de]isoquinoline-1,3-dione;2-phenylethanamine
CID 167611366
3-(2-butyl-1,3-dioxobenzo[de]isoquinolin-6-yl)propanoic acid
CID 58821985
4-[3-(6-chloro-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoylamino]butanoic acid
CID 7728318
6-bromo-2-(3-triethoxysilylpropyl)benzo[de]isoquinoline-1,3-dione
CID 102165860
N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(3-methylphenyl)propanamide
CID 5021470
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
The IUPAC name of 3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid (CID 6426243) is 3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
The canonical SMILES for 3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid is O=C(O)CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O.
What is the InChIKey of 3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
The InChIKey is CJDSOGRMZZYECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrNO4/c16-11-5-4-10-13-8(11)2-1-3-9(13)14(20)17(15(10)21)7-6-12(18)19/h1-5H,6-7H2,(H,18,19).
What are the key properties of 3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid has a molecular weight of 348.15 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 6426243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).