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

C20H13NO4 — CID 977279

IUPAC(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H13NO4/c1-12-6-2-3-9-14(12)20(24)25-21-18(22)15-10-4-7-13-8-5-11-16(17(13)15)19(21)23/h2-11H,1H3
InChIKeyVCPSUHIJHZYCLU-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.52
Rot. Bonds2

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

(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate (PubChem CID 977279) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate.

Molecular Properties

Compound Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate
PubChem CID977279
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Name(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate
SMILESCc1ccccc1C(=O)ON1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H13NO4/c1-12-6-2-3-9-14(12)20(24)25-21-18(22)15-10-4-7-13-8-5-11-16(17(13)15)19(21)23/h2-11H,1H3
InChIKeyVCPSUHIJHZYCLU-UHFFFAOYSA-N
XLogP3.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,3-Dioxobenzo[de]isoquinolin-2-yl) acetate
CID 304928
1H-2-Benzopyrano[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetrone
CID 118580
1,3-dioxo-2-[(phenylsulfonyl)oxy]-2,3-dihydro-1H-benzo[de]isoquinoline-6-carboxylic acid
CID 3109735
2-Butoxy-benzo[de]isoquinoline-1,3-dione
CID 2843403
9-Methyl-1H-isochromeno[6',5',4':10,5,6]anthra[2,1,9-def]isoquinoline-1,3,8,10(9H)-tetraone
CID 333490
4-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid
CID 122483591
2-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid
CID 122483618
3-(1,3-dioxo-4H-isoquinolin-6-yl)benzoic acid
CID 122483629
2-(butyryloxy)-1H-benzo[de]isoquinoline-1,3(2H)-dione
CID 977414
6-benzoyl-2-hydroxy-1H-benzo(de)isoquinoline-1,3(2H)-dione
CID 7573771
1,3-dioxo-1H-benzo[de]isoquinolin-2(3H)-yl benzoate
CID 961400
1H-Perylo(3,4-cd)pyridine-8,9-dicarboxylic acid, 2,3-dihydro-1,3-dioxo-, potassium salt (1:2)
CID 165364788

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate?
The IUPAC name of (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate (CID 977279) is (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate.
What is the SMILES notation for (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate?
The canonical SMILES for (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate is Cc1ccccc1C(=O)ON1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate?
The InChIKey is VCPSUHIJHZYCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4/c1-12-6-2-3-9-14(12)20(24)25-21-18(22)15-10-4-7-13-8-5-11-16(17(13)15)19(21)23/h2-11H,1H3.
What are the key properties of (1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate?
(1,3-dioxobenzo[de]isoquinolin-2-yl) 2-methylbenzoate has a molecular weight of 331.33 g/mol, XLogP of 3.52, 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) 2-methylbenzoate is sourced from PubChem (CID 977279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).