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

C11H16N2O4 — CID 66337564

IUPACtert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)n1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H16N2O4/c1-7(10(16)17-11(2,3)4)13-9(15)6-5-8(14)12-13/h5-7H,1-4H3,(H,12,14)
InChIKeyYWORAEIVDVFBAQ-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.44
Rot. Bonds2

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

tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate (PubChem CID 66337564) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
PubChem CID66337564
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nametert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)n1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H16N2O4/c1-7(10(16)17-11(2,3)4)13-9(15)6-5-8(14)12-13/h5-7H,1-4H3,(H,12,14)
InChIKeyYWORAEIVDVFBAQ-UHFFFAOYSA-N
XLogP0.44
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The IUPAC name of tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate (CID 66337564) is tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate is CC(C(=O)OC(C)(C)C)n1[nH]c(=O)ccc1=O.
What is the InChIKey of tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The InChIKey is YWORAEIVDVFBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7(10(16)17-11(2,3)4)13-9(15)6-5-8(14)12-13/h5-7H,1-4H3,(H,12,14).
What are the key properties of tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate has a molecular weight of 240.26 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)propanoate is sourced from PubChem (CID 66337564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).