4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one

C16H30N2O — CID 23552379

IUPAC4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one
SMILESCCCN1CC(C(C)(C)C)=C(C(C)(C)C)C(=O)N1C
InChIInChI=1S/C16H30N2O/c1-9-10-18-11-12(15(2,3)4)13(16(5,6)7)14(19)17(18)8/h9-11H2,1-8H3
InChIKeyGRBIGAFSKWBNQF-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.47
Rot. Bonds2

About 4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one

4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one (PubChem CID 23552379) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is 4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one.

Molecular Properties

Compound Name4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one
PubChem CID23552379
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC Name4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one
SMILESCCCN1CC(C(C)(C)C)=C(C(C)(C)C)C(=O)N1C
InChIInChI=1S/C16H30N2O/c1-9-10-18-11-12(15(2,3)4)13(16(5,6)7)14(19)17(18)8/h9-11H2,1-8H3
InChIKeyGRBIGAFSKWBNQF-UHFFFAOYSA-N
XLogP3.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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
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-methyl-1,3-dihydropyridazin-6-one
CID 23402545
4,5-Ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione
CID 23552335
4,5-Ditert-butyl-2-propyl-1,3-dihydropyridazin-6-one
CID 23552367
4,5-ditert-butyl-2-propyl-1H-pyridazine-3,6-dione
CID 23552368

Frequently Asked Questions

What is the IUPAC name of 4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one?
The IUPAC name of 4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one (CID 23552379) is 4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one.
What is the SMILES notation for 4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one?
The canonical SMILES for 4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one is CCCN1CC(C(C)(C)C)=C(C(C)(C)C)C(=O)N1C.
What is the InChIKey of 4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one?
The InChIKey is GRBIGAFSKWBNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-9-10-18-11-12(15(2,3)4)13(16(5,6)7)14(19)17(18)8/h9-11H2,1-8H3.
What are the key properties of 4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one?
4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one has a molecular weight of 266.43 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-ditert-butyl-1-methyl-2-propyl-3H-pyridazin-6-one is sourced from PubChem (CID 23552379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).