5,5-diethyl-3H-pyridine-4,6-dione

C9H13NO2 — CID 146678801

IUPAC5,5-diethyl-3H-pyridine-4,6-dione
SMILESCCC1(CC)C(=O)CC=NC1=O
InChIInChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h6H,3-5H2,1-2H3
InChIKeyPXOUWIIMEOTTMM-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.36
Rot. Bonds2

About 5,5-diethyl-3H-pyridine-4,6-dione

5,5-diethyl-3H-pyridine-4,6-dione (PubChem CID 146678801) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 5,5-diethyl-3H-pyridine-4,6-dione.

Molecular Properties

Compound Name5,5-diethyl-3H-pyridine-4,6-dione
PubChem CID146678801
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name5,5-diethyl-3H-pyridine-4,6-dione
SMILESCCC1(CC)C(=O)CC=NC1=O
InChIInChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h6H,3-5H2,1-2H3
InChIKeyPXOUWIIMEOTTMM-UHFFFAOYSA-N
XLogP1.36
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5,5-diethyl-3H-pyridine-4,6-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 5,5-diethyl-3H-pyridine-4,6-dione?
The IUPAC name of 5,5-diethyl-3H-pyridine-4,6-dione (CID 146678801) is 5,5-diethyl-3H-pyridine-4,6-dione.
What is the SMILES notation for 5,5-diethyl-3H-pyridine-4,6-dione?
The canonical SMILES for 5,5-diethyl-3H-pyridine-4,6-dione is CCC1(CC)C(=O)CC=NC1=O.
What is the InChIKey of 5,5-diethyl-3H-pyridine-4,6-dione?
The InChIKey is PXOUWIIMEOTTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-3-9(4-2)7(11)5-6-10-8(9)12/h6H,3-5H2,1-2H3.
What are the key properties of 5,5-diethyl-3H-pyridine-4,6-dione?
5,5-diethyl-3H-pyridine-4,6-dione has a molecular weight of 167.21 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-3H-pyridine-4,6-dione is sourced from PubChem (CID 146678801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).