2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid

C10H9ClN2O2 — CID 114417592

IUPAC2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid
SMILESC#CC(C)Nc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H9ClN2O2/c1-3-6(2)12-9-5-7(10(14)15)4-8(11)13-9/h1,4-6H,2H3,(H,12,13)(H,14,15)
InChIKeyFRIGVPHGTAPRSN-UHFFFAOYSA-N
MW224.65 g/mol
LogP1.87
Rot. Bonds3

About 2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid

2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid (PubChem CID 114417592) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid
PubChem CID114417592
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid
SMILESC#CC(C)Nc1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H9ClN2O2/c1-3-6(2)12-9-5-7(10(14)15)4-8(11)13-9/h1,4-6H,2H3,(H,12,13)(H,14,15)
InChIKeyFRIGVPHGTAPRSN-UHFFFAOYSA-N
XLogP1.87
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid?
The IUPAC name of 2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid (CID 114417592) is 2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid?
The canonical SMILES for 2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid is C#CC(C)Nc1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid?
The InChIKey is FRIGVPHGTAPRSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-3-6(2)12-9-5-7(10(14)15)4-8(11)13-9/h1,4-6H,2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid?
2-(but-3-yn-2-ylamino)-6-chloropyridine-4-carboxylic acid has a molecular weight of 224.65 g/mol, XLogP of 1.87, 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-ylamino)-6-chloropyridine-4-carboxylic acid is sourced from PubChem (CID 114417592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).