1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione

C17H30N2O2 — CID 23402538

IUPAC1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione
SMILESCCCCn1c(=O)c(C(C)(C)C)c(C(C)(C)C)c(=O)n1C
InChIInChI=1S/C17H30N2O2/c1-9-10-11-19-15(21)13(17(5,6)7)12(16(2,3)4)14(20)18(19)8/h9-11H2,1-8H3
InChIKeyBUBMAFJGJBSDDF-UHFFFAOYSA-N
MW294.44 g/mol
LogP2.94
Rot. Bonds3

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

1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione (PubChem CID 23402538) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is 1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione.

Molecular Properties

Compound Name1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione
PubChem CID23402538
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione
SMILESCCCCn1c(=O)c(C(C)(C)C)c(C(C)(C)C)c(=O)n1C
InChIInChI=1S/C17H30N2O2/c1-9-10-11-19-15(21)13(17(5,6)7)12(16(2,3)4)14(20)18(19)8/h9-11H2,1-8H3
InChIKeyBUBMAFJGJBSDDF-UHFFFAOYSA-N
XLogP2.94
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 52.94
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
4,5-Ditert-butyl-1-methyl-2-propylpyridazine-3,6-dione
CID 23552335
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 1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione?
The IUPAC name of 1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione (CID 23402538) is 1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione.
What is the SMILES notation for 1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione?
The canonical SMILES for 1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione is CCCCn1c(=O)c(C(C)(C)C)c(C(C)(C)C)c(=O)n1C.
What is the InChIKey of 1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione?
The InChIKey is BUBMAFJGJBSDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-9-10-11-19-15(21)13(17(5,6)7)12(16(2,3)4)14(20)18(19)8/h9-11H2,1-8H3.
What are the key properties of 1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione?
1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione has a molecular weight of 294.44 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4,5-ditert-butyl-2-methylpyridazine-3,6-dione is sourced from PubChem (CID 23402538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).