3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid

C14H8ClNO2 — CID 123419871

IUPAC3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(C#Cc2ccccc2)cc1Cl
InChIInChI=1S/C14H8ClNO2/c15-12-8-11(9-16-13(12)14(17)18)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,17,18)
InChIKeyJNFSYMLUYJEHDM-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.83
Rot. Bonds1

About 3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid

3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid (PubChem CID 123419871) has the molecular formula C14H8ClNO2 and a molecular weight of 257.68 g/mol. Its IUPAC name is 3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid
PubChem CID123419871
Molecular FormulaC14H8ClNO2
Molecular Weight257.68 g/mol
Exact Mass257.02
IUPAC Name3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid
SMILESO=C(O)c1ncc(C#Cc2ccccc2)cc1Cl
InChIInChI=1S/C14H8ClNO2/c15-12-8-11(9-16-13(12)14(17)18)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,17,18)
InChIKeyJNFSYMLUYJEHDM-UHFFFAOYSA-N
XLogP2.83
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid (CID 123419871) is 3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid is O=C(O)c1ncc(C#Cc2ccccc2)cc1Cl.
What is the InChIKey of 3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid?
The InChIKey is JNFSYMLUYJEHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO2/c15-12-8-11(9-16-13(12)14(17)18)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,17,18).
What are the key properties of 3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid?
3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid has a molecular weight of 257.68 g/mol, XLogP of 2.83, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2-phenylethynyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 123419871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).