Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate

C₂₀H₂₂N₂O₁₁ — CID 134850773

About Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate

Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate (PubChem CID 134850773) has the molecular formula C₂₀H₂₂N₂O₁₁ and a molecular weight of 466.40 g/mol. Its IUPAC name is diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate.

Molecular Properties

• Compound Name: Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate
• PubChem CID: 134850773
• Molecular Formula: C₂₀H₂₂N₂O₁₁
• Molecular Weight: 466.40 g/mol
• Exact Mass: 466.12
• IUPAC Name: diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate
• SMILES: CCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc([N+](=O)[O-])cc21
• InChI: InChI=1S/C20H22N2O11/c1-5-31-16(24)14(17(25)32-6-2)20(19(27)33-7-3)13-10-11(22(28)29)8-9-12(13)15(23)21(30-4)18(20)26/h8-10,14H,5-7H2,1-4H3
• InChIKey: WBPKAISCHMCOLQ-UHFFFAOYSA-N
• XLogP: 0.68
• TPSA: 168.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.40
LogP ≤ 5	0.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate?

The IUPAC name of Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate (CID 134850773) is diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate.

What is the SMILES notation for Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate?

The canonical SMILES for Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate is CCOC(=O)C(C(=O)OCC)C1(C(=O)OCC)C(=O)N(OC)C(=O)c2ccc([N+](=O)[O-])cc21.

What is the InChIKey of Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate?

The InChIKey is WBPKAISCHMCOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O11/c1-5-31-16(24)14(17(25)32-6-2)20(19(27)33-7-3)13-10-11(22(28)29)8-9-12(13)15(23)21(30-4)18(20)26/h8-10,14H,5-7H2,1-4H3.

What are the key properties of Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate?

Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate has a molecular weight of 466.40 g/mol, XLogP of 0.68, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Diethyl 2-(4-ethoxycarbonyl-2-methoxy-6-nitro-1,3-dioxoisoquinolin-4-yl)propanedioate is sourced from PubChem (CID 134850773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134850773 — identifiers, structure, computed properties (public domain)

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