3-nitro-N-(4-pentoxyphenyl)benzamide

C₁₈H₂₀N₂O₄ — CID 2281129

About 3-nitro-N-(4-pentoxyphenyl)benzamide

3-nitro-N-(4-pentoxyphenyl)benzamide (PubChem CID 2281129) has the molecular formula C₁₈H₂₀N₂O₄ and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-nitro-N-(4-pentoxyphenyl)benzamide.

Molecular Properties

• Compound Name: 3-nitro-N-(4-pentoxyphenyl)benzamide
• PubChem CID: 2281129
• Molecular Formula: C₁₈H₂₀N₂O₄
• Molecular Weight: 328.37 g/mol
• Exact Mass: 328.14
• IUPAC Name: 3-nitro-N-(4-pentoxyphenyl)benzamide
• SMILES: CCCCCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1
• InChI: InChI=1S/C18H20N2O4/c1-2-3-4-12-24-17-10-8-15(9-11-17)19-18(21)14-6-5-7-16(13-14)20(22)23/h5-11,13H,2-4,12H2,1H3,(H,19,21)
• InChIKey: NENSHKFOQNKILF-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 81.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.37
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-pentoxyphenyl)benzamide?

The IUPAC name of 3-nitro-N-(4-pentoxyphenyl)benzamide (CID 2281129) is 3-nitro-N-(4-pentoxyphenyl)benzamide.

What is the SMILES notation for 3-nitro-N-(4-pentoxyphenyl)benzamide?

The canonical SMILES for 3-nitro-N-(4-pentoxyphenyl)benzamide is CCCCCOc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1.

What is the InChIKey of 3-nitro-N-(4-pentoxyphenyl)benzamide?

The InChIKey is NENSHKFOQNKILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-3-4-12-24-17-10-8-15(9-11-17)19-18(21)14-6-5-7-16(13-14)20(22)23/h5-11,13H,2-4,12H2,1H3,(H,19,21).

What are the key properties of 3-nitro-N-(4-pentoxyphenyl)benzamide?

3-nitro-N-(4-pentoxyphenyl)benzamide has a molecular weight of 328.37 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-N-(4-pentoxyphenyl)benzamide is sourced from PubChem (CID 2281129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2281129 — identifiers, structure, computed properties (public domain)

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