6-ethynyl-3-methylpyridine-2-carboxylic acid

C9H7NO2 — CID 74888854

IUPAC6-ethynyl-3-methylpyridine-2-carboxylic acid
SMILESC#Cc1ccc(C)c(C(=O)O)n1
InChIInChI=1S/C9H7NO2/c1-3-7-5-4-6(2)8(10-7)9(11)12/h1,4-5H,2H3,(H,11,12)
InChIKeyYARLKOHZKIWLAF-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.07
Rot. Bonds1

About 6-ethynyl-3-methylpyridine-2-carboxylic acid

6-ethynyl-3-methylpyridine-2-carboxylic acid (PubChem CID 74888854) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 6-ethynyl-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-ethynyl-3-methylpyridine-2-carboxylic acid
PubChem CID74888854
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name6-ethynyl-3-methylpyridine-2-carboxylic acid
SMILESC#Cc1ccc(C)c(C(=O)O)n1
InChIInChI=1S/C9H7NO2/c1-3-7-5-4-6(2)8(10-7)9(11)12/h1,4-5H,2H3,(H,11,12)
InChIKeyYARLKOHZKIWLAF-UHFFFAOYSA-N
XLogP1.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.07
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 6-ethynyl-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 6-ethynyl-3-methylpyridine-2-carboxylic acid (CID 74888854) is 6-ethynyl-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-ethynyl-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 6-ethynyl-3-methylpyridine-2-carboxylic acid is C#Cc1ccc(C)c(C(=O)O)n1.
What is the InChIKey of 6-ethynyl-3-methylpyridine-2-carboxylic acid?
The InChIKey is YARLKOHZKIWLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-3-7-5-4-6(2)8(10-7)9(11)12/h1,4-5H,2H3,(H,11,12).
What are the key properties of 6-ethynyl-3-methylpyridine-2-carboxylic acid?
6-ethynyl-3-methylpyridine-2-carboxylic acid has a molecular weight of 161.16 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 74888854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).