6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid

C8H5ClN2O2 — CID 146289556

IUPAC6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid
SMILESN#CCc1cc(Cl)nc(C(=O)O)c1
InChIInChI=1S/C8H5ClN2O2/c9-7-4-5(1-2-10)3-6(11-7)8(12)13/h3-4H,1H2,(H,12,13)
InChIKeyYURFZIKOYJNBJF-UHFFFAOYSA-N
MW196.59 g/mol
LogP1.50
Rot. Bonds2

About 6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid

6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid (PubChem CID 146289556) has the molecular formula C8H5ClN2O2 and a molecular weight of 196.59 g/mol. Its IUPAC name is 6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid
PubChem CID146289556
Molecular FormulaC8H5ClN2O2
Molecular Weight196.59 g/mol
Exact Mass196.00
IUPAC Name6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid
SMILESN#CCc1cc(Cl)nc(C(=O)O)c1
InChIInChI=1S/C8H5ClN2O2/c9-7-4-5(1-2-10)3-6(11-7)8(12)13/h3-4H,1H2,(H,12,13)
InChIKeyYURFZIKOYJNBJF-UHFFFAOYSA-N
XLogP1.50
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.59
LogP ≤ 51.50
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 6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid?
The IUPAC name of 6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid (CID 146289556) is 6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid is N#CCc1cc(Cl)nc(C(=O)O)c1.
What is the InChIKey of 6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid?
The InChIKey is YURFZIKOYJNBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O2/c9-7-4-5(1-2-10)3-6(11-7)8(12)13/h3-4H,1H2,(H,12,13).
What are the key properties of 6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid?
6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid has a molecular weight of 196.59 g/mol, XLogP of 1.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(cyanomethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 146289556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).