2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid

C₁₁H₁₀N₂O₃ — CID 114414791

About 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid

2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid (PubChem CID 114414791) has the molecular formula C₁₁H₁₀N₂O₃ and a molecular weight of 218.21 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid
• PubChem CID: 114414791
• Molecular Formula: C₁₁H₁₀N₂O₃
• Molecular Weight: 218.21 g/mol
• Exact Mass: 218.07
• IUPAC Name: 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid
• SMILES: C#CC(C)NC(=O)c1ncccc1C(=O)O
• InChI: InChI=1S/C11H10N2O3/c1-3-7(2)13-10(14)9-8(11(15)16)5-4-6-12-9/h1,4-7H,2H3,(H,13,14)(H,15,16)
• InChIKey: BESSFDIQKFOEGE-UHFFFAOYSA-N
• XLogP: 0.53
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	218.21
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid?

The IUPAC name of 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid (CID 114414791) is 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid?

The canonical SMILES for 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid is C#CC(C)NC(=O)c1ncccc1C(=O)O.

What is the InChIKey of 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid?

The InChIKey is BESSFDIQKFOEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c1-3-7(2)13-10(14)9-8(11(15)16)5-4-6-12-9/h1,4-7H,2H3,(H,13,14)(H,15,16).

What are the key properties of 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid?

2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid has a molecular weight of 218.21 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(but-3-yn-2-ylcarbamoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 114414791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 114414791 — identifiers, structure, computed properties (public domain)

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