5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione

C14H23NO2 — CID 59319498

IUPAC5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione
SMILESCC1C(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H23NO2/c1-8-10(16)9(13(2,3)4)11(14(5,6)7)15-12(8)17/h8H,1-7H3,(H,15,17)
InChIKeyXLRKVGWYKCJNHE-UHFFFAOYSA-N
MW237.34 g/mol
LogP2.67
Rot. Bonds

About 5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione

5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione (PubChem CID 59319498) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is 5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione.

Molecular Properties

Compound Name5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione
PubChem CID59319498
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Name5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione
SMILESCC1C(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C14H23NO2/c1-8-10(16)9(13(2,3)4)11(14(5,6)7)15-12(8)17/h8H,1-7H3,(H,15,17)
InChIKeyXLRKVGWYKCJNHE-UHFFFAOYSA-N
XLogP2.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione?
The IUPAC name of 5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione (CID 59319498) is 5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione.
What is the SMILES notation for 5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione?
The canonical SMILES for 5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione is CC1C(=O)NC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione?
The InChIKey is XLRKVGWYKCJNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2/c1-8-10(16)9(13(2,3)4)11(14(5,6)7)15-12(8)17/h8H,1-7H3,(H,15,17).
What are the key properties of 5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione?
5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione has a molecular weight of 237.34 g/mol, XLogP of 2.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-3-methyl-1H-pyridine-2,4-dione is sourced from PubChem (CID 59319498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).