2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione

C₁₆H₁₀N₂O₅ — CID 830807

About 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione

2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione (PubChem CID 830807) has the molecular formula C₁₆H₁₀N₂O₅ and a molecular weight of 310.27 g/mol. Its IUPAC name is 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione
• PubChem CID: 830807
• Molecular Formula: C₁₆H₁₀N₂O₅
• Molecular Weight: 310.27 g/mol
• Exact Mass: 310.06
• IUPAC Name: 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione
• SMILES: CC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1
• InChI: InChI=1S/C16H10N2O5/c1-9(19)10-4-2-5-11(8-10)17-15(20)12-6-3-7-13(18(22)23)14(12)16(17)21/h2-8H,1H3
• InChIKey: KEMLYJWTBFYUFP-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 97.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	310.27
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione?

The IUPAC name of 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione (CID 830807) is 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione?

The canonical SMILES for 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione is CC(=O)c1cccc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1.

What is the InChIKey of 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione?

The InChIKey is KEMLYJWTBFYUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O5/c1-9(19)10-4-2-5-11(8-10)17-15(20)12-6-3-7-13(18(22)23)14(12)16(17)21/h2-8H,1H3.

What are the key properties of 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione?

2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione has a molecular weight of 310.27 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetylphenyl)-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 830807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 830807 — identifiers, structure, computed properties (public domain)

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