2-acetyl-1H-pyridine-2-carboxylic acid

C8H9NO3 — CID 70284480

IUPAC2-acetyl-1H-pyridine-2-carboxylic acid
SMILESCC(=O)C1(C(=O)O)C=CC=CN1
InChIInChI=1S/C8H9NO3/c1-6(10)8(7(11)12)4-2-3-5-9-8/h2-5,9H,1H3,(H,11,12)
InChIKeyJHUMEWZHEGQCGD-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.07
Rot. Bonds2

About 2-acetyl-1H-pyridine-2-carboxylic acid

2-acetyl-1H-pyridine-2-carboxylic acid (PubChem CID 70284480) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 2-acetyl-1H-pyridine-2-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-1H-pyridine-2-carboxylic acid
PubChem CID70284480
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name2-acetyl-1H-pyridine-2-carboxylic acid
SMILESCC(=O)C1(C(=O)O)C=CC=CN1
InChIInChI=1S/C8H9NO3/c1-6(10)8(7(11)12)4-2-3-5-9-8/h2-5,9H,1H3,(H,11,12)
InChIKeyJHUMEWZHEGQCGD-UHFFFAOYSA-N
XLogP0.07
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-1H-pyridine-2-carboxylic acid?
The IUPAC name of 2-acetyl-1H-pyridine-2-carboxylic acid (CID 70284480) is 2-acetyl-1H-pyridine-2-carboxylic acid.
What is the SMILES notation for 2-acetyl-1H-pyridine-2-carboxylic acid?
The canonical SMILES for 2-acetyl-1H-pyridine-2-carboxylic acid is CC(=O)C1(C(=O)O)C=CC=CN1.
What is the InChIKey of 2-acetyl-1H-pyridine-2-carboxylic acid?
The InChIKey is JHUMEWZHEGQCGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-6(10)8(7(11)12)4-2-3-5-9-8/h2-5,9H,1H3,(H,11,12).
What are the key properties of 2-acetyl-1H-pyridine-2-carboxylic acid?
2-acetyl-1H-pyridine-2-carboxylic acid has a molecular weight of 167.16 g/mol, XLogP of 0.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-1H-pyridine-2-carboxylic acid is sourced from PubChem (CID 70284480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).