2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

C13H8N2O4 — CID 786782

IUPAC2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESNN1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O
InChIInChI=1S/C13H8N2O4/c14-15-11(16)8-3-1-2-6-7(13(18)19)4-5-9(10(6)8)12(15)17/h1-5H,14H2,(H,18,19)
InChIKeyUQEVRZOHAWNWFM-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.01
Rot. Bonds1

About 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid

2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (PubChem CID 786782) has the molecular formula C13H8N2O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
PubChem CID786782
Molecular FormulaC13H8N2O4
Molecular Weight256.22 g/mol
Exact Mass256.05
IUPAC Name2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
SMILESNN1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O
InChIInChI=1S/C13H8N2O4/c14-15-11(16)8-3-1-2-6-7(13(18)19)4-5-9(10(6)8)12(15)17/h1-5H,14H2,(H,18,19)
InChIKeyUQEVRZOHAWNWFM-UHFFFAOYSA-N
XLogP1.01
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic 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 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The IUPAC name of 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid (CID 786782) is 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid.
What is the SMILES notation for 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The canonical SMILES for 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is NN1C(=O)c2cccc3c(C(=O)O)ccc(c23)C1=O.
What is the InChIKey of 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
The InChIKey is UQEVRZOHAWNWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O4/c14-15-11(16)8-3-1-2-6-7(13(18)19)4-5-9(10(6)8)12(15)17/h1-5H,14H2,(H,18,19).
What are the key properties of 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid?
2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of 1.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid is sourced from PubChem (CID 786782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).