3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide

C₁₃H₁₇BrN₂O₄ — CID 103919327

About 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide

3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide (PubChem CID 103919327) has the molecular formula C₁₃H₁₇BrN₂O₄ and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide.

Molecular Properties

• Compound Name: 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
• PubChem CID: 103919327
• Molecular Formula: C₁₃H₁₇BrN₂O₄
• Molecular Weight: 345.19 g/mol
• Exact Mass: 344.04
• IUPAC Name: 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide
• SMILES: O=C(NCCCCCCO)c1cc(Br)cc([N+](=O)[O-])c1
• InChI: InChI=1S/C13H17BrN2O4/c14-11-7-10(8-12(9-11)16(19)20)13(18)15-5-3-1-2-4-6-17/h7-9,17H,1-6H2,(H,15,18)
• InChIKey: TVGOWPRLPPOQIR-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 92.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.19
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
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-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide?

The IUPAC name of 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide (CID 103919327) is 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide.

What is the SMILES notation for 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide?

The canonical SMILES for 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide is O=C(NCCCCCCO)c1cc(Br)cc([N+](=O)[O-])c1.

What is the InChIKey of 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide?

The InChIKey is TVGOWPRLPPOQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c14-11-7-10(8-12(9-11)16(19)20)13(18)15-5-3-1-2-4-6-17/h7-9,17H,1-6H2,(H,15,18).

What are the key properties of 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide?

3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide has a molecular weight of 345.19 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-(6-hydroxyhexyl)-5-nitrobenzamide is sourced from PubChem (CID 103919327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 103919327 — identifiers, structure, computed properties (public domain)

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