3-acetylpyridine-4-carboxylic acid

C8H7NO3 — CID 19902844

IUPAC3-acetylpyridine-4-carboxylic acid
SMILESCC(=O)c1cnccc1C(=O)O
InChIInChI=1S/C8H7NO3/c1-5(10)7-4-9-3-2-6(7)8(11)12/h2-4H,1H3,(H,11,12)
InChIKeyGLHHYZYKJCWQQC-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.98
Rot. Bonds2

About 3-acetylpyridine-4-carboxylic acid

3-acetylpyridine-4-carboxylic acid (PubChem CID 19902844) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 3-acetylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-acetylpyridine-4-carboxylic acid
PubChem CID19902844
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name3-acetylpyridine-4-carboxylic acid
SMILESCC(=O)c1cnccc1C(=O)O
InChIInChI=1S/C8H7NO3/c1-5(10)7-4-9-3-2-6(7)8(11)12/h2-4H,1H3,(H,11,12)
InChIKeyGLHHYZYKJCWQQC-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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Related Compounds

pyridine-3,4-dicarboxylic acid;dihydrochloride
CID 70421739
3-(4-carboxy-3-pyridinyl)pyridine-4-carboxylic acid
CID 91435588
4-(methylcarbamoyl)pyridine-3-carboxylic acid
CID 130493888
3-trimethylsilylpyridine-4-carboxylic acid
CID 14673408
1-(3-ethyl-4-pyridinyl)ethanone
CID 14863277
pyridine-2,6-dicarboxylic acid;pyridine-3,4-dicarboxylic acid
CID 161251773
4-iodopyridine-3-carboxylic acid
CID 818279
4-fluoropyridine-3-carboxylic acid
CID 2762936
3-methyliodanuidylpyridine-4-carboxylic acid
CID 148860741
3-(2-hydroxypropan-2-yl)pyridine-4-carboxylic acid
CID 175712799
1-(4-ethynyl-3-pyridinyl)ethanone
CID 74788219
3-(4-acetylphenoxy)pyridine-4-carboxylic acid
CID 81443544

Frequently Asked Questions

What is the IUPAC name of 3-acetylpyridine-4-carboxylic acid?
The IUPAC name of 3-acetylpyridine-4-carboxylic acid (CID 19902844) is 3-acetylpyridine-4-carboxylic acid.
What is the SMILES notation for 3-acetylpyridine-4-carboxylic acid?
The canonical SMILES for 3-acetylpyridine-4-carboxylic acid is CC(=O)c1cnccc1C(=O)O.
What is the InChIKey of 3-acetylpyridine-4-carboxylic acid?
The InChIKey is GLHHYZYKJCWQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-5(10)7-4-9-3-2-6(7)8(11)12/h2-4H,1H3,(H,11,12).
What are the key properties of 3-acetylpyridine-4-carboxylic acid?
3-acetylpyridine-4-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 3-acetylpyridine-4-carboxylic acid is sourced from PubChem (CID 19902844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).