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

C16H13NO4 — CID 977414

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate
SMILESCCCC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C16H13NO4/c1-2-5-13(18)21-17-15(19)11-8-3-6-10-7-4-9-12(14(10)11)16(17)20/h3-4,6-9H,2,5H2,1H3
InChIKeyOFPYNXQHQFQFJK-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.69
Rot. Bonds3

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

(1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate (PubChem CID 977414) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate
PubChem CID977414
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate
SMILESCCCC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C16H13NO4/c1-2-5-13(18)21-17-15(19)11-8-3-6-10-7-4-9-12(14(10)11)16(17)20/h3-4,6-9H,2,5H2,1H3
InChIKeyOFPYNXQHQFQFJK-UHFFFAOYSA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.69
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) butanoate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate (CID 977414) is (1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate is CCCC(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate?
The InChIKey is OFPYNXQHQFQFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-2-5-13(18)21-17-15(19)11-8-3-6-10-7-4-9-12(14(10)11)16(17)20/h3-4,6-9H,2,5H2,1H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) butanoate has a molecular weight of 283.28 g/mol, XLogP of 2.69, 3 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) butanoate is sourced from PubChem (CID 977414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).