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

C10H13NO3 — CID 163632365

IUPAC5-acetyl-1,3,6-trimethylpyridine-2,4-dione
SMILESCC(=O)C1=C(C)N(C)C(=O)C(C)C1=O
InChIInChI=1S/C10H13NO3/c1-5-9(13)8(7(3)12)6(2)11(4)10(5)14/h5H,1-4H3
InChIKeyHXFNSMWMXVMAPG-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.53
Rot. Bonds1

About 5-acetyl-1,3,6-trimethylpyridine-2,4-dione

5-acetyl-1,3,6-trimethylpyridine-2,4-dione (PubChem CID 163632365) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 5-acetyl-1,3,6-trimethylpyridine-2,4-dione.

Molecular Properties

Compound Name5-acetyl-1,3,6-trimethylpyridine-2,4-dione
PubChem CID163632365
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name5-acetyl-1,3,6-trimethylpyridine-2,4-dione
SMILESCC(=O)C1=C(C)N(C)C(=O)C(C)C1=O
InChIInChI=1S/C10H13NO3/c1-5-9(13)8(7(3)12)6(2)11(4)10(5)14/h5H,1-4H3
InChIKeyHXFNSMWMXVMAPG-UHFFFAOYSA-N
XLogP0.53
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 5-acetyl-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 5-acetyl-1,3,6-trimethylpyridine-2,4-dione?
The IUPAC name of 5-acetyl-1,3,6-trimethylpyridine-2,4-dione (CID 163632365) is 5-acetyl-1,3,6-trimethylpyridine-2,4-dione.
What is the SMILES notation for 5-acetyl-1,3,6-trimethylpyridine-2,4-dione?
The canonical SMILES for 5-acetyl-1,3,6-trimethylpyridine-2,4-dione is CC(=O)C1=C(C)N(C)C(=O)C(C)C1=O.
What is the InChIKey of 5-acetyl-1,3,6-trimethylpyridine-2,4-dione?
The InChIKey is HXFNSMWMXVMAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c1-5-9(13)8(7(3)12)6(2)11(4)10(5)14/h5H,1-4H3.
What are the key properties of 5-acetyl-1,3,6-trimethylpyridine-2,4-dione?
5-acetyl-1,3,6-trimethylpyridine-2,4-dione has a molecular weight of 195.22 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1,3,6-trimethylpyridine-2,4-dione is sourced from PubChem (CID 163632365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).