5-ethynylpyridine-2-carboxylic acid

C8H5NO2 — CID 568581

IUPAC5-ethynylpyridine-2-carboxylic acid
SMILESC#Cc1ccc(C(=O)O)nc1
InChIInChI=1S/C8H5NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h1,3-5H,(H,10,11)
InChIKeyZCSPZVBBZKXFHF-UHFFFAOYSA-N
MW147.13 g/mol
LogP0.76
Rot. Bonds1

About 5-ethynylpyridine-2-carboxylic acid

5-ethynylpyridine-2-carboxylic acid (PubChem CID 568581) has the molecular formula C8H5NO2 and a molecular weight of 147.13 g/mol. Its IUPAC name is 5-ethynylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-ethynylpyridine-2-carboxylic acid
PubChem CID568581
Molecular FormulaC8H5NO2
Molecular Weight147.13 g/mol
Exact Mass147.03
IUPAC Name5-ethynylpyridine-2-carboxylic acid
SMILESC#Cc1ccc(C(=O)O)nc1
InChIInChI=1S/C8H5NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h1,3-5H,(H,10,11)
InChIKeyZCSPZVBBZKXFHF-UHFFFAOYSA-N
XLogP0.76
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.13
LogP ≤ 50.76
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-ethynylpyridine-2-carboxylic acid?
The IUPAC name of 5-ethynylpyridine-2-carboxylic acid (CID 568581) is 5-ethynylpyridine-2-carboxylic acid.
What is the SMILES notation for 5-ethynylpyridine-2-carboxylic acid?
The canonical SMILES for 5-ethynylpyridine-2-carboxylic acid is C#Cc1ccc(C(=O)O)nc1.
What is the InChIKey of 5-ethynylpyridine-2-carboxylic acid?
The InChIKey is ZCSPZVBBZKXFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h1,3-5H,(H,10,11).
What are the key properties of 5-ethynylpyridine-2-carboxylic acid?
5-ethynylpyridine-2-carboxylic acid has a molecular weight of 147.13 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynylpyridine-2-carboxylic acid is sourced from PubChem (CID 568581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).