tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate

C13H20N2O4 — CID 66339578

IUPACtert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCc1c(C)c(=O)n(C(C)C(=O)OC(C)(C)C)[nH]c1=O
InChIInChI=1S/C13H20N2O4/c1-7-8(2)11(17)15(14-10(7)16)9(3)12(18)19-13(4,5)6/h9H,1-6H3,(H,14,16)
InChIKeyJBYARVDBQNZLQG-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.06
Rot. Bonds2

About tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate

tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate (PubChem CID 66339578) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
PubChem CID66339578
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCc1c(C)c(=O)n(C(C)C(=O)OC(C)(C)C)[nH]c1=O
InChIInChI=1S/C13H20N2O4/c1-7-8(2)11(17)15(14-10(7)16)9(3)12(18)19-13(4,5)6/h9H,1-6H3,(H,14,16)
InChIKeyJBYARVDBQNZLQG-UHFFFAOYSA-N
XLogP1.06
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The IUPAC name of tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate (CID 66339578) is tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate is Cc1c(C)c(=O)n(C(C)C(=O)OC(C)(C)C)[nH]c1=O.
What is the InChIKey of tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The InChIKey is JBYARVDBQNZLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-7-8(2)11(17)15(14-10(7)16)9(3)12(18)19-13(4,5)6/h9H,1-6H3,(H,14,16).
What are the key properties of tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate has a molecular weight of 268.31 g/mol, XLogP of 1.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate is sourced from PubChem (CID 66339578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).