Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

C₁₉H₁₆N₂O₆ — CID 21490821

About Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate

Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (PubChem CID 21490821) has the molecular formula C₁₉H₁₆N₂O₆ and a molecular weight of 368.35 g/mol. Its IUPAC name is ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
• PubChem CID: 21490821
• Molecular Formula: C₁₉H₁₆N₂O₆
• Molecular Weight: 368.35 g/mol
• Exact Mass: 368.10
• IUPAC Name: ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate
• SMILES: CCOC(=O)C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21
• InChI: InChI=1S/C19H16N2O6/c1-2-27-19(24)16-14-8-3-4-9-15(14)17(22)20(18(16)23)11-12-6-5-7-13(10-12)21(25)26/h3-10,16H,2,11H2,1H3
• InChIKey: FTKIMNWOHUPCDL-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 106.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.35
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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 Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?

The IUPAC name of Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate (CID 21490821) is ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate.

What is the SMILES notation for Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?

The canonical SMILES for Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is CCOC(=O)C1C(=O)N(Cc2cccc([N+](=O)[O-])c2)C(=O)c2ccccc21.

What is the InChIKey of Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?

The InChIKey is FTKIMNWOHUPCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6/c1-2-27-19(24)16-14-8-3-4-9-15(14)17(22)20(18(16)23)11-12-6-5-7-13(10-12)21(25)26/h3-10,16H,2,11H2,1H3.

What are the key properties of Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate?

Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate has a molecular weight of 368.35 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[(3-nitrophenyl)methyl]-1,3-dioxo-4H-isoquinoline-4-carboxylate is sourced from PubChem (CID 21490821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 21490821 — identifiers, structure, computed properties (public domain)

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