1,4,5-trimethyl-3H-pyridine-2,6-dione

C8H11NO2 — CID 21340076

IUPAC1,4,5-trimethyl-3H-pyridine-2,6-dione
SMILESCC1=C(C)C(=O)N(C)C(=O)C1
InChIInChI=1S/C8H11NO2/c1-5-4-7(10)9(3)8(11)6(5)2/h4H2,1-3H3
InChIKeyILHDOGGJJCOISH-UHFFFAOYSA-N
MW153.18 g/mol
LogP0.71
Rot. Bonds

About 1,4,5-trimethyl-3H-pyridine-2,6-dione

1,4,5-trimethyl-3H-pyridine-2,6-dione (PubChem CID 21340076) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 1,4,5-trimethyl-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name1,4,5-trimethyl-3H-pyridine-2,6-dione
PubChem CID21340076
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name1,4,5-trimethyl-3H-pyridine-2,6-dione
SMILESCC1=C(C)C(=O)N(C)C(=O)C1
InChIInChI=1S/C8H11NO2/c1-5-4-7(10)9(3)8(11)6(5)2/h4H2,1-3H3
InChIKeyILHDOGGJJCOISH-UHFFFAOYSA-N
XLogP0.71
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 ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,5-trimethyl-3H-pyridine-2,6-dione?
The IUPAC name of 1,4,5-trimethyl-3H-pyridine-2,6-dione (CID 21340076) is 1,4,5-trimethyl-3H-pyridine-2,6-dione.
What is the SMILES notation for 1,4,5-trimethyl-3H-pyridine-2,6-dione?
The canonical SMILES for 1,4,5-trimethyl-3H-pyridine-2,6-dione is CC1=C(C)C(=O)N(C)C(=O)C1.
What is the InChIKey of 1,4,5-trimethyl-3H-pyridine-2,6-dione?
The InChIKey is ILHDOGGJJCOISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5-4-7(10)9(3)8(11)6(5)2/h4H2,1-3H3.
What are the key properties of 1,4,5-trimethyl-3H-pyridine-2,6-dione?
1,4,5-trimethyl-3H-pyridine-2,6-dione has a molecular weight of 153.18 g/mol, XLogP of 0.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,5-trimethyl-3H-pyridine-2,6-dione is sourced from PubChem (CID 21340076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).