N-(5-bromopentyl)-2-methyl-4-nitrobenzamide

C₁₃H₁₇BrN₂O₃ — CID 107321880

About N-(5-bromopentyl)-2-methyl-4-nitrobenzamide

N-(5-bromopentyl)-2-methyl-4-nitrobenzamide (PubChem CID 107321880) has the molecular formula C₁₃H₁₇BrN₂O₃ and a molecular weight of 329.19 g/mol. Its IUPAC name is N-(5-bromopentyl)-2-methyl-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
• PubChem CID: 107321880
• Molecular Formula: C₁₃H₁₇BrN₂O₃
• Molecular Weight: 329.19 g/mol
• Exact Mass: 328.04
• IUPAC Name: N-(5-bromopentyl)-2-methyl-4-nitrobenzamide
• SMILES: Cc1cc([N+](=O)[O-])ccc1C(=O)NCCCCCBr
• InChI: InChI=1S/C13H17BrN2O3/c1-10-9-11(16(18)19)5-6-12(10)13(17)15-8-4-2-3-7-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,17)
• InChIKey: WQIBLFVYBBQZDN-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 72.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	329.19
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 N-(5-bromopentyl)-2-methyl-4-nitrobenzamide?

The IUPAC name of N-(5-bromopentyl)-2-methyl-4-nitrobenzamide (CID 107321880) is N-(5-bromopentyl)-2-methyl-4-nitrobenzamide.

What is the SMILES notation for N-(5-bromopentyl)-2-methyl-4-nitrobenzamide?

The canonical SMILES for N-(5-bromopentyl)-2-methyl-4-nitrobenzamide is Cc1cc([N+](=O)[O-])ccc1C(=O)NCCCCCBr.

What is the InChIKey of N-(5-bromopentyl)-2-methyl-4-nitrobenzamide?

The InChIKey is WQIBLFVYBBQZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3/c1-10-9-11(16(18)19)5-6-12(10)13(17)15-8-4-2-3-7-14/h5-6,9H,2-4,7-8H2,1H3,(H,15,17).

What are the key properties of N-(5-bromopentyl)-2-methyl-4-nitrobenzamide?

N-(5-bromopentyl)-2-methyl-4-nitrobenzamide has a molecular weight of 329.19 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromopentyl)-2-methyl-4-nitrobenzamide is sourced from PubChem (CID 107321880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 107321880 — identifiers, structure, computed properties (public domain)

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