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

C19H11NO4 — CID 961400

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate
SMILESO=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1
InChIInChI=1S/C19H11NO4/c21-17-14-10-4-8-12-9-5-11-15(16(12)14)18(22)20(17)24-19(23)13-6-2-1-3-7-13/h1-11H
InChIKeyQONFYXBWZXAGKU-UHFFFAOYSA-N
MW317.30 g/mol
LogP3.21
Rot. Bonds2

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

(1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate (PubChem CID 961400) has the molecular formula C19H11NO4 and a molecular weight of 317.30 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate
PubChem CID961400
Molecular FormulaC19H11NO4
Molecular Weight317.30 g/mol
Exact Mass317.07
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate
SMILESO=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1
InChIInChI=1S/C19H11NO4/c21-17-14-10-4-8-12-9-5-11-15(16(12)14)18(22)20(17)24-19(23)13-6-2-1-3-7-13/h1-11H
InChIKeyQONFYXBWZXAGKU-UHFFFAOYSA-N
XLogP3.21
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
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 (1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate (CID 961400) is (1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate is O=C(ON1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate?
The InChIKey is QONFYXBWZXAGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11NO4/c21-17-14-10-4-8-12-9-5-11-15(16(12)14)18(22)20(17)24-19(23)13-6-2-1-3-7-13/h1-11H.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate has a molecular weight of 317.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxobenzo[de]isoquinolin-2-yl) benzoate is sourced from PubChem (CID 961400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).