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

C16H28N2O2 — CID 20871986

IUPAC2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione
SMILESCCCCn1[nH]c(=O)c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C16H28N2O2/c1-8-9-10-18-14(20)12(16(5,6)7)11(13(19)17-18)15(2,3)4/h8-10H2,1-7H3,(H,17,19)
InChIKeyDEEMIMNKQLFHOU-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.93
Rot. Bonds3

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

2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione (PubChem CID 20871986) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione
PubChem CID20871986
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione
SMILESCCCCn1[nH]c(=O)c(C(C)(C)C)c(C(C)(C)C)c1=O
InChIInChI=1S/C16H28N2O2/c1-8-9-10-18-14(20)12(16(5,6)7)11(13(19)17-18)15(2,3)4/h8-10H2,1-7H3,(H,17,19)
InChIKeyDEEMIMNKQLFHOU-UHFFFAOYSA-N
XLogP2.93
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione?
The IUPAC name of 2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione (CID 20871986) is 2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione is CCCCn1[nH]c(=O)c(C(C)(C)C)c(C(C)(C)C)c1=O.
What is the InChIKey of 2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione?
The InChIKey is DEEMIMNKQLFHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2/c1-8-9-10-18-14(20)12(16(5,6)7)11(13(19)17-18)15(2,3)4/h8-10H2,1-7H3,(H,17,19).
What are the key properties of 2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione?
2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione has a molecular weight of 280.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4,5-ditert-butyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 20871986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).