2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid

C10H9ClN2O2 — CID 156832623

IUPAC2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid
SMILESCC(C)(C#N)c1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H9ClN2O2/c1-10(2,5-12)7-3-6(9(14)15)4-8(11)13-7/h3-4H,1-2H3,(H,14,15)
InChIKeyZOTUOOFCJREMER-UHFFFAOYSA-N
MW224.65 g/mol
LogP2.23
Rot. Bonds2

About 2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid

2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid (PubChem CID 156832623) has the molecular formula C10H9ClN2O2 and a molecular weight of 224.65 g/mol. Its IUPAC name is 2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid
PubChem CID156832623
Molecular FormulaC10H9ClN2O2
Molecular Weight224.65 g/mol
Exact Mass224.04
IUPAC Name2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid
SMILESCC(C)(C#N)c1cc(C(=O)O)cc(Cl)n1
InChIInChI=1S/C10H9ClN2O2/c1-10(2,5-12)7-3-6(9(14)15)4-8(11)13-7/h3-4H,1-2H3,(H,14,15)
InChIKeyZOTUOOFCJREMER-UHFFFAOYSA-N
XLogP2.23
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.65
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid (CID 156832623) is 2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid is CC(C)(C#N)c1cc(C(=O)O)cc(Cl)n1.
What is the InChIKey of 2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid?
The InChIKey is ZOTUOOFCJREMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O2/c1-10(2,5-12)7-3-6(9(14)15)4-8(11)13-7/h3-4H,1-2H3,(H,14,15).
What are the key properties of 2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid?
2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid has a molecular weight of 224.65 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2-cyanopropan-2-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 156832623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).