3-Nitrophthalimide

C₈H₄N₂O₄ — CID 11779

About 3-Nitrophthalimide

3-Nitrophthalimide (PubChem CID 11779) has the molecular formula C₈H₄N₂O₄ and a molecular weight of 192.13 g/mol. Its IUPAC name is 4-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 3-Nitrophthalimide
• PubChem CID: 11779
• Molecular Formula: C₈H₄N₂O₄
• Molecular Weight: 192.13 g/mol
• Exact Mass: 192.02
• IUPAC Name: 4-nitroisoindole-1,3-dione
• SMILES: O=C1NC(=O)c2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12)
• InChIKey: BONIIQYTWOPUQI-UHFFFAOYSA-N
• XLogP: 0.48
• TPSA: 89.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	192.13
LogP ≤ 5	0.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 3-Nitrophthalimide?

The IUPAC name of 3-Nitrophthalimide (CID 11779) is 4-nitroisoindole-1,3-dione.

What is the SMILES notation for 3-Nitrophthalimide?

The canonical SMILES for 3-Nitrophthalimide is O=C1NC(=O)c2c1cccc2[N+](=O)[O-].

What is the InChIKey of 3-Nitrophthalimide?

The InChIKey is BONIIQYTWOPUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12).

What are the key properties of 3-Nitrophthalimide?

3-Nitrophthalimide has a molecular weight of 192.13 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-Nitrophthalimide is sourced from PubChem (CID 11779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 11779 — identifiers, structure, computed properties (public domain)

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