2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid

C15H11NO4 — CID 117063605

IUPAC2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid
SMILESO=C(CC(=O)c1ncccc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H11NO4/c17-12(10-5-2-1-3-6-10)9-13(18)14-11(15(19)20)7-4-8-16-14/h1-8H,9H2,(H,19,20)
InChIKeyPRFDEOPRMXWJGM-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.24
Rot. Bonds5

About 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid

2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid (PubChem CID 117063605) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid
PubChem CID117063605
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Name2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid
SMILESO=C(CC(=O)c1ncccc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H11NO4/c17-12(10-5-2-1-3-6-10)9-13(18)14-11(15(19)20)7-4-8-16-14/h1-8H,9H2,(H,19,20)
InChIKeyPRFDEOPRMXWJGM-UHFFFAOYSA-N
XLogP2.24
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid (CID 117063605) is 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid is O=C(CC(=O)c1ncccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid?
The InChIKey is PRFDEOPRMXWJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO4/c17-12(10-5-2-1-3-6-10)9-13(18)14-11(15(19)20)7-4-8-16-14/h1-8H,9H2,(H,19,20).
What are the key properties of 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid?
2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxo-3-phenylpropanoyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 117063605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).