2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione

C₁₅H₉FN₂O₄ — CID 1218988

About 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione

2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione (PubChem CID 1218988) has the molecular formula C₁₅H₉FN₂O₄ and a molecular weight of 300.25 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione
• PubChem CID: 1218988
• Molecular Formula: C₁₅H₉FN₂O₄
• Molecular Weight: 300.25 g/mol
• Exact Mass: 300.05
• IUPAC Name: 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione
• SMILES: O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccc(F)cc1
• InChI: InChI=1S/C15H9FN2O4/c16-10-3-1-9(2-4-10)8-17-14(19)12-6-5-11(18(21)22)7-13(12)15(17)20/h1-7H,8H2
• InChIKey: FLMVARQXYYHCKO-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 80.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	300.25
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	0
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 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione?

The IUPAC name of 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione (CID 1218988) is 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione?

The canonical SMILES for 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione is O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1Cc1ccc(F)cc1.

What is the InChIKey of 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione?

The InChIKey is FLMVARQXYYHCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9FN2O4/c16-10-3-1-9(2-4-10)8-17-14(19)12-6-5-11(18(21)22)7-13(12)15(17)20/h1-7H,8H2.

What are the key properties of 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione?

2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 300.25 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorophenyl)methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 1218988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 1218988 — identifiers, structure, computed properties (public domain)

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