2-cyclohexyl-4-nitroisoindole-1,3-dione

C₁₄H₁₄N₂O₄ — CID 4032336

About 2-cyclohexyl-4-nitroisoindole-1,3-dione

2-cyclohexyl-4-nitroisoindole-1,3-dione (PubChem CID 4032336) has the molecular formula C₁₄H₁₄N₂O₄ and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-cyclohexyl-4-nitroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-cyclohexyl-4-nitroisoindole-1,3-dione
• PubChem CID: 4032336
• Molecular Formula: C₁₄H₁₄N₂O₄
• Molecular Weight: 274.28 g/mol
• Exact Mass: 274.10
• IUPAC Name: 2-cyclohexyl-4-nitroisoindole-1,3-dione
• SMILES: O=C1c2cccc([N+](=O)[O-])c2C(=O)N1C1CCCCC1
• InChI: InChI=1S/C14H14N2O4/c17-13-10-7-4-8-11(16(19)20)12(10)14(18)15(13)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2
• InChIKey: WRMUTKKSAKFVCP-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 80.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.28
LogP ≤ 5	2.52
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-cyclohexyl-4-nitroisoindole-1,3-dione?

The IUPAC name of 2-cyclohexyl-4-nitroisoindole-1,3-dione (CID 4032336) is 2-cyclohexyl-4-nitroisoindole-1,3-dione.

What is the SMILES notation for 2-cyclohexyl-4-nitroisoindole-1,3-dione?

The canonical SMILES for 2-cyclohexyl-4-nitroisoindole-1,3-dione is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1C1CCCCC1.

What is the InChIKey of 2-cyclohexyl-4-nitroisoindole-1,3-dione?

The InChIKey is WRMUTKKSAKFVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-13-10-7-4-8-11(16(19)20)12(10)14(18)15(13)9-5-2-1-3-6-9/h4,7-9H,1-3,5-6H2.

What are the key properties of 2-cyclohexyl-4-nitroisoindole-1,3-dione?

2-cyclohexyl-4-nitroisoindole-1,3-dione has a molecular weight of 274.28 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclohexyl-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 4032336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 4032336 — identifiers, structure, computed properties (public domain)

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