2-(6-ethynyl-2-pyridinyl)acetic acid

C9H7NO2 — CID 74892598

IUPAC2-(6-ethynyl-2-pyridinyl)acetic acid
SMILESC#Cc1cccc(CC(=O)O)n1
InChIInChI=1S/C9H7NO2/c1-2-7-4-3-5-8(10-7)6-9(11)12/h1,3-5H,6H2,(H,11,12)
InChIKeyTWDAXCYTFJRHQM-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.69
Rot. Bonds2

About 2-(6-ethynyl-2-pyridinyl)acetic acid

2-(6-ethynyl-2-pyridinyl)acetic acid (PubChem CID 74892598) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 2-(6-ethynyl-2-pyridinyl)acetic acid.

Molecular Properties

Compound Name2-(6-ethynyl-2-pyridinyl)acetic acid
PubChem CID74892598
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name2-(6-ethynyl-2-pyridinyl)acetic acid
SMILESC#Cc1cccc(CC(=O)O)n1
InChIInChI=1S/C9H7NO2/c1-2-7-4-3-5-8(10-7)6-9(11)12/h1,3-5H,6H2,(H,11,12)
InChIKeyTWDAXCYTFJRHQM-UHFFFAOYSA-N
XLogP0.69
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.69
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 2-(6-ethynyl-2-pyridinyl)acetic acid?
The IUPAC name of 2-(6-ethynyl-2-pyridinyl)acetic acid (CID 74892598) is 2-(6-ethynyl-2-pyridinyl)acetic acid.
What is the SMILES notation for 2-(6-ethynyl-2-pyridinyl)acetic acid?
The canonical SMILES for 2-(6-ethynyl-2-pyridinyl)acetic acid is C#Cc1cccc(CC(=O)O)n1.
What is the InChIKey of 2-(6-ethynyl-2-pyridinyl)acetic acid?
The InChIKey is TWDAXCYTFJRHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-2-7-4-3-5-8(10-7)6-9(11)12/h1,3-5H,6H2,(H,11,12).
What are the key properties of 2-(6-ethynyl-2-pyridinyl)acetic acid?
2-(6-ethynyl-2-pyridinyl)acetic acid has a molecular weight of 161.16 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-ethynyl-2-pyridinyl)acetic acid is sourced from PubChem (CID 74892598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).