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

C13H22N2O2 — CID 23592090

IUPAC4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione
SMILESCn1[nH]c(=O)c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C13H22N2O2/c1-12(2,3)8-9(13(4,5)6)11(17)15(7)14-10(8)16/h1-7H3,(H,14,16)
InChIKeyZEHBMYOTZIVZCT-UHFFFAOYSA-N
MW238.33 g/mol
LogP1.67
Rot. Bonds

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

4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione (PubChem CID 23592090) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione
PubChem CID23592090
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione
SMILESCn1[nH]c(=O)c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C13H22N2O2/c1-12(2,3)8-9(13(4,5)6)11(17)15(7)14-10(8)16/h1-7H3,(H,14,16)
InChIKeyZEHBMYOTZIVZCT-UHFFFAOYSA-N
XLogP1.67
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-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 4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione?
The IUPAC name of 4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione (CID 23592090) is 4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione is Cn1[nH]c(=O)c(C(C)(C)C)c(C(C)(C)C)c1=O.
What is the InChIKey of 4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione?
The InChIKey is ZEHBMYOTZIVZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-12(2,3)8-9(13(4,5)6)11(17)15(7)14-10(8)16/h1-7H3,(H,14,16).
What are the key properties of 4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione?
4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione has a molecular weight of 238.33 g/mol, XLogP of 1.67, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-2-methyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 23592090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).