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

C15H11NO4 — CID 3130885

IUPAC2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C15H11NO4/c1-8(15(19)20)16-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(16)18/h2-8H,1H3,(H,19,20)
InChIKeyKIMLTYQVHBXGLG-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.91
Rot. Bonds2

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

2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid (PubChem CID 3130885) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
PubChem CID3130885
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C15H11NO4/c1-8(15(19)20)16-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(16)18/h2-8H,1H3,(H,19,20)
InChIKeyKIMLTYQVHBXGLG-UHFFFAOYSA-N
XLogP1.91
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
The IUPAC name of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid (CID 3130885) is 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid.
What is the SMILES notation for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
The canonical SMILES for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid is CC(C(=O)O)N1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
The InChIKey is KIMLTYQVHBXGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c1-8(15(19)20)16-13(17)10-6-2-4-9-5-3-7-11(12(9)10)14(16)18/h2-8H,1H3,(H,19,20).
What are the key properties of 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid?
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanoic acid is sourced from PubChem (CID 3130885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).