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

C18H17NO4 — CID 2787079

IUPAC6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C18H17NO4/c20-15(21)10-2-1-3-11-19-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(19)23/h4-9H,1-3,10-11H2,(H,20,21)
InChIKeyZILJZINSEYHWLP-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.08
Rot. Bonds6

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

6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid (PubChem CID 2787079) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid.

Molecular Properties

Compound Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid
PubChem CID2787079
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C18H17NO4/c20-15(21)10-2-1-3-11-19-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(19)23/h4-9H,1-3,10-11H2,(H,20,21)
InChIKeyZILJZINSEYHWLP-UHFFFAOYSA-N
XLogP3.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic 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 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid?
The IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid (CID 2787079) is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid.
What is the SMILES notation for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid?
The canonical SMILES for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid is O=C(O)CCCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid?
The InChIKey is ZILJZINSEYHWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c20-15(21)10-2-1-3-11-19-17(22)13-8-4-6-12-7-5-9-14(16(12)13)18(19)23/h4-9H,1-3,10-11H2,(H,20,21).
What are the key properties of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid?
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid has a molecular weight of 311.34 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)hexanoic acid is sourced from PubChem (CID 2787079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).