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

C16H28N2O2 — CID 23552335

IUPAC4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione
SMILESCCCn1c(=O)c(C(C)(C)C)c(C(C)(C)C)c(=O)n1C
InChIInChI=1S/C16H28N2O2/c1-9-10-18-14(20)12(16(5,6)7)11(15(2,3)4)13(19)17(18)8/h9-10H2,1-8H3
InChIKeyQFGYAVASTWMARP-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.55
Rot. Bonds2

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

4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione (PubChem CID 23552335) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione.

Molecular Properties

Compound Name4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione
PubChem CID23552335
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione
SMILESCCCn1c(=O)c(C(C)(C)C)c(C(C)(C)C)c(=O)n1C
InChIInChI=1S/C16H28N2O2/c1-9-10-18-14(20)12(16(5,6)7)11(15(2,3)4)13(19)17(18)8/h9-10H2,1-8H3
InChIKeyQFGYAVASTWMARP-UHFFFAOYSA-N
XLogP2.55
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4,5-Ditert-butyl-1,2-dimethylpyridazine-3,6-dione
CID 20871956
2-butyl-4,5-ditert-butyl-1-methyl-3H-pyridazin-6-one
CID 20871968
1-butyl-3,4-ditert-butyl-2H-pyrrol-5-one
CID 20871978
1-Butyl-3,4-ditert-butylpyrrole-2,5-dione
CID 20871982
2-Butyl-4,5-ditert-butyl-1,3-dihydropyridazin-6-one
CID 20871985
2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione
CID 20871986
2-Butyl-4,5-ditert-butylpyridazin-3-one
CID 20872023
4,5-ditert-butyl-1,2-dimethyl-3H-pyridazin-6-one
CID 23402512
1-Butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione
CID 23402538
4,5-ditert-butyl-2-propyl-1H-pyridazine-3,6-dione
CID 23552368
4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one
CID 23552379
3-butyl-5,6-ditert-butyl-2H-thiadiazin-4-one
CID 59105256

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione?
The IUPAC name of 4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione (CID 23552335) is 4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione.
What is the SMILES notation for 4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione?
The canonical SMILES for 4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione is CCCn1c(=O)c(C(C)(C)C)c(C(C)(C)C)c(=O)n1C.
What is the InChIKey of 4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione?
The InChIKey is QFGYAVASTWMARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-9-10-18-14(20)12(16(5,6)7)11(15(2,3)4)13(19)17(18)8/h9-10H2,1-8H3.
What are the key properties of 4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione?
4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione has a molecular weight of 280.41 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione is sourced from PubChem (CID 23552335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).