3-benzyl-1H-pyridine-2,4-dione

C12H11NO2 — CID 70180981

IUPAC3-benzyl-1H-pyridine-2,4-dione
SMILESO=C1C=CNC(=O)C1Cc1ccccc1
InChIInChI=1S/C12H11NO2/c14-11-6-7-13-12(15)10(11)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,13,15)
InChIKeyYKWFEAIKLWXQSU-UHFFFAOYSA-N
MW201.23 g/mol
LogP1.06
Rot. Bonds2

About 3-benzyl-1H-pyridine-2,4-dione

3-benzyl-1H-pyridine-2,4-dione (PubChem CID 70180981) has the molecular formula C12H11NO2 and a molecular weight of 201.23 g/mol. Its IUPAC name is 3-benzyl-1H-pyridine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-1H-pyridine-2,4-dione
PubChem CID70180981
Molecular FormulaC12H11NO2
Molecular Weight201.23 g/mol
Exact Mass201.08
IUPAC Name3-benzyl-1H-pyridine-2,4-dione
SMILESO=C1C=CNC(=O)C1Cc1ccccc1
InChIInChI=1S/C12H11NO2/c14-11-6-7-13-12(15)10(11)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,13,15)
InChIKeyYKWFEAIKLWXQSU-UHFFFAOYSA-N
XLogP1.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.23
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-benzyl-1H-pyridine-2,4-dione 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 3-benzyl-1H-pyridine-2,4-dione?
The IUPAC name of 3-benzyl-1H-pyridine-2,4-dione (CID 70180981) is 3-benzyl-1H-pyridine-2,4-dione.
What is the SMILES notation for 3-benzyl-1H-pyridine-2,4-dione?
The canonical SMILES for 3-benzyl-1H-pyridine-2,4-dione is O=C1C=CNC(=O)C1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1H-pyridine-2,4-dione?
The InChIKey is YKWFEAIKLWXQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c14-11-6-7-13-12(15)10(11)8-9-4-2-1-3-5-9/h1-7,10H,8H2,(H,13,15).
What are the key properties of 3-benzyl-1H-pyridine-2,4-dione?
3-benzyl-1H-pyridine-2,4-dione has a molecular weight of 201.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1H-pyridine-2,4-dione is sourced from PubChem (CID 70180981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).