tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate

C11H16N2O3 — CID 68984729

IUPACtert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate
SMILESCc1cc(CC(=O)OC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C11H16N2O3/c1-7-5-8(12-13-10(7)15)6-9(14)16-11(2,3)4/h5H,6H2,1-4H3,(H,13,15)
InChIKeyBVGWCWIMIKEMBH-UHFFFAOYSA-N
MW224.26 g/mol
LogP0.96
Rot. Bonds2

About tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate

tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate (PubChem CID 68984729) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate
PubChem CID68984729
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nametert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate
SMILESCc1cc(CC(=O)OC(C)(C)C)n[nH]c1=O
InChIInChI=1S/C11H16N2O3/c1-7-5-8(12-13-10(7)15)6-9(14)16-11(2,3)4/h5H,6H2,1-4H3,(H,13,15)
InChIKeyBVGWCWIMIKEMBH-UHFFFAOYSA-N
XLogP0.96
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate?
The IUPAC name of tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate (CID 68984729) is tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate.
What is the SMILES notation for tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate?
The canonical SMILES for tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate is Cc1cc(CC(=O)OC(C)(C)C)n[nH]c1=O.
What is the InChIKey of tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate?
The InChIKey is BVGWCWIMIKEMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-7-5-8(12-13-10(7)15)6-9(14)16-11(2,3)4/h5H,6H2,1-4H3,(H,13,15).
What are the key properties of tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate?
tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate has a molecular weight of 224.26 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methyl-6-oxo-1H-pyridazin-3-yl)acetate is sourced from PubChem (CID 68984729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).