2-acetylpyridine-3-carboxylic acid

C8H7NO3 — CID 10176278

IUPAC2-acetylpyridine-3-carboxylic acid
SMILESCC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C8H7NO3/c1-5(10)7-6(8(11)12)3-2-4-9-7/h2-4H,1H3,(H,11,12)
InChIKeyJYUCDFZMJMRPHS-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.98
Rot. Bonds2

About 2-acetylpyridine-3-carboxylic acid

2-acetylpyridine-3-carboxylic acid (PubChem CID 10176278) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-acetylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-acetylpyridine-3-carboxylic acid
PubChem CID10176278
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name2-acetylpyridine-3-carboxylic acid
SMILESCC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C8H7NO3/c1-5(10)7-6(8(11)12)3-2-4-9-7/h2-4H,1H3,(H,11,12)
InChIKeyJYUCDFZMJMRPHS-UHFFFAOYSA-N
XLogP0.98
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-acetylpyridine-3-carboxylic acid?
The IUPAC name of 2-acetylpyridine-3-carboxylic acid (CID 10176278) is 2-acetylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-acetylpyridine-3-carboxylic acid?
The canonical SMILES for 2-acetylpyridine-3-carboxylic acid is CC(=O)c1ncccc1C(=O)O.
What is the InChIKey of 2-acetylpyridine-3-carboxylic acid?
The InChIKey is JYUCDFZMJMRPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-5(10)7-6(8(11)12)3-2-4-9-7/h2-4H,1H3,(H,11,12).
What are the key properties of 2-acetylpyridine-3-carboxylic acid?
2-acetylpyridine-3-carboxylic acid has a molecular weight of 165.15 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylpyridine-3-carboxylic acid is sourced from PubChem (CID 10176278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).