1,3,6-trimethylpyridine-2,4-dione

C8H11NO2 — CID 22890210

IUPAC1,3,6-trimethylpyridine-2,4-dione
SMILESCC1=CC(=O)C(C)C(=O)N1C
InChIInChI=1S/C8H11NO2/c1-5-4-7(10)6(2)8(11)9(5)3/h4,6H,1-3H3
InChIKeyOVJKRYQUNROPFB-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.57
Rot. Bonds

About 1,3,6-trimethylpyridine-2,4-dione

1,3,6-trimethylpyridine-2,4-dione (PubChem CID 22890210) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1,3,6-trimethylpyridine-2,4-dione.

Molecular Properties

Compound Name1,3,6-trimethylpyridine-2,4-dione
PubChem CID22890210
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1,3,6-trimethylpyridine-2,4-dione
SMILESCC1=CC(=O)C(C)C(=O)N1C
InChIInChI=1S/C8H11NO2/c1-5-4-7(10)6(2)8(11)9(5)3/h4,6H,1-3H3
InChIKeyOVJKRYQUNROPFB-UHFFFAOYSA-N
XLogP0.57
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3,6-trimethylpyridine-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 1,3,6-trimethylpyridine-2,4-dione?
The IUPAC name of 1,3,6-trimethylpyridine-2,4-dione (CID 22890210) is 1,3,6-trimethylpyridine-2,4-dione.
What is the SMILES notation for 1,3,6-trimethylpyridine-2,4-dione?
The canonical SMILES for 1,3,6-trimethylpyridine-2,4-dione is CC1=CC(=O)C(C)C(=O)N1C.
What is the InChIKey of 1,3,6-trimethylpyridine-2,4-dione?
The InChIKey is OVJKRYQUNROPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5-4-7(10)6(2)8(11)9(5)3/h4,6H,1-3H3.
What are the key properties of 1,3,6-trimethylpyridine-2,4-dione?
1,3,6-trimethylpyridine-2,4-dione has a molecular weight of 153.18 g/mol, XLogP of 0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,6-trimethylpyridine-2,4-dione is sourced from PubChem (CID 22890210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).