5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid

C13H7ClN2O2 — CID 89077748

IUPAC5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C#Cc2ccnc(Cl)c2)cn1
InChIInChI=1S/C13H7ClN2O2/c14-12-7-9(5-6-15-12)1-2-10-3-4-11(13(17)18)16-8-10/h3-8H,(H,17,18)
InChIKeyIBMIMANRFMPFJX-UHFFFAOYSA-N
MW258.66 g/mol
LogP2.23
Rot. Bonds1

About 5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid

5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid (PubChem CID 89077748) has the molecular formula C13H7ClN2O2 and a molecular weight of 258.66 g/mol. Its IUPAC name is 5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid
PubChem CID89077748
Molecular FormulaC13H7ClN2O2
Molecular Weight258.66 g/mol
Exact Mass258.02
IUPAC Name5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C#Cc2ccnc(Cl)c2)cn1
InChIInChI=1S/C13H7ClN2O2/c14-12-7-9(5-6-15-12)1-2-10-3-4-11(13(17)18)16-8-10/h3-8H,(H,17,18)
InChIKeyIBMIMANRFMPFJX-UHFFFAOYSA-N
XLogP2.23
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 52.23
H-Bond Donors ≤ 51
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 5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid (CID 89077748) is 5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C#Cc2ccnc(Cl)c2)cn1.
What is the InChIKey of 5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid?
The InChIKey is IBMIMANRFMPFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O2/c14-12-7-9(5-6-15-12)1-2-10-3-4-11(13(17)18)16-8-10/h3-8H,(H,17,18).
What are the key properties of 5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid?
5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid has a molecular weight of 258.66 g/mol, XLogP of 2.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloro-4-pyridinyl)ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 89077748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).