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

C14H9NO2 — CID 2779236

IUPAC5-(2-phenylethynyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C#Cc2ccccc2)c1
InChIInChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)
InChIKeyDXJZBANECHYHRT-UHFFFAOYSA-N
MW223.23 g/mol
LogP2.18
Rot. Bonds1

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

5-(2-phenylethynyl)pyridine-3-carboxylic acid (PubChem CID 2779236) has the molecular formula C14H9NO2 and a molecular weight of 223.23 g/mol. Its IUPAC name is 5-(2-phenylethynyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-phenylethynyl)pyridine-3-carboxylic acid
PubChem CID2779236
Molecular FormulaC14H9NO2
Molecular Weight223.23 g/mol
Exact Mass223.06
IUPAC Name5-(2-phenylethynyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C#Cc2ccccc2)c1
InChIInChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17)
InChIKeyDXJZBANECHYHRT-UHFFFAOYSA-N
XLogP2.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 52.18
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 5-(2-phenylethynyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-(2-phenylethynyl)pyridine-3-carboxylic acid (CID 2779236) is 5-(2-phenylethynyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-(2-phenylethynyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-(2-phenylethynyl)pyridine-3-carboxylic acid is O=C(O)c1cncc(C#Cc2ccccc2)c1.
What is the InChIKey of 5-(2-phenylethynyl)pyridine-3-carboxylic acid?
The InChIKey is DXJZBANECHYHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO2/c16-14(17)13-8-12(9-15-10-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H,(H,16,17).
What are the key properties of 5-(2-phenylethynyl)pyridine-3-carboxylic acid?
5-(2-phenylethynyl)pyridine-3-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 2779236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).