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

C11H16N2O4 — CID 116662612

IUPACtert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)6-7-13-9(15)5-4-8(14)12-13/h4-5H,6-7H2,1-3H3,(H,12,14)
InChIKeyIBUMOIYGCOWLGA-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.27
Rot. Bonds3

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

tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate (PubChem CID 116662612) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
PubChem CID116662612
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nametert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCC(C)(C)OC(=O)CCn1[nH]c(=O)ccc1=O
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)6-7-13-9(15)5-4-8(14)12-13/h4-5H,6-7H2,1-3H3,(H,12,14)
InChIKeyIBUMOIYGCOWLGA-UHFFFAOYSA-N
XLogP0.27
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The IUPAC name of tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate (CID 116662612) is tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The canonical SMILES for tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate is CC(C)(C)OC(=O)CCn1[nH]c(=O)ccc1=O.
What is the InChIKey of tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The InChIKey is IBUMOIYGCOWLGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)6-7-13-9(15)5-4-8(14)12-13/h4-5H,6-7H2,1-3H3,(H,12,14).
What are the key properties of tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate?
tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate has a molecular weight of 240.26 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate is sourced from PubChem (CID 116662612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).