2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde

C₁₀H₈N₂O₄ — CID 139642532

About 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde

2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde (PubChem CID 139642532) has the molecular formula C₁₀H₈N₂O₄ and a molecular weight of 220.18 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde.

Molecular Properties

• Compound Name: 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde
• PubChem CID: 139642532
• Molecular Formula: C₁₀H₈N₂O₄
• Molecular Weight: 220.18 g/mol
• Exact Mass: 220.05
• IUPAC Name: 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde
• SMILES: NCC#Cc1c([N+](=O)[O-])ccc(O)c1C=O
• InChI: InChI=1S/C10H8N2O4/c11-5-1-2-7-8(6-13)10(14)4-3-9(7)12(15)16/h3-4,6,14H,5,11H2
• InChIKey: DWYIXWXIGAULEF-UHFFFAOYSA-N
• XLogP: 0.42
• TPSA: 106.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	220.18
LogP ≤ 5	0.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde?

The IUPAC name of 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde (CID 139642532) is 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde.

What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde?

The canonical SMILES for 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde is NCC#Cc1c([N+](=O)[O-])ccc(O)c1C=O.

What is the InChIKey of 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde?

The InChIKey is DWYIXWXIGAULEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O4/c11-5-1-2-7-8(6-13)10(14)4-3-9(7)12(15)16/h3-4,6,14H,5,11H2.

What are the key properties of 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde?

2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde has a molecular weight of 220.18 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminoprop-1-ynyl)-6-hydroxy-3-nitrobenzaldehyde is sourced from PubChem (CID 139642532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139642532 — identifiers, structure, computed properties (public domain)

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