methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate

C14H9F3N2O5 — CID 58072405

IUPACmethyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc3c(cc2F)OC(F)(F)O3)cc(C)c1=O
InChIInChI=1S/C14H9F3N2O5/c1-6-5-19(18-11(12(6)20)13(21)22-2)8-4-10-9(3-7(8)15)23-14(16,17)24-10/h3-5H,1-2H3
InChIKeyQMNMYMYEUFNQRS-UHFFFAOYSA-N
MW342.23 g/mol
LogP1.79
Rot. Bonds2

About methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate

methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate (PubChem CID 58072405) has the molecular formula C14H9F3N2O5 and a molecular weight of 342.23 g/mol. Its IUPAC name is methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate
PubChem CID58072405
Molecular FormulaC14H9F3N2O5
Molecular Weight342.23 g/mol
Exact Mass342.05
IUPAC Namemethyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cc3c(cc2F)OC(F)(F)O3)cc(C)c1=O
InChIInChI=1S/C14H9F3N2O5/c1-6-5-19(18-11(12(6)20)13(21)22-2)8-4-10-9(3-7(8)15)23-14(16,17)24-10/h3-5H,1-2H3
InChIKeyQMNMYMYEUFNQRS-UHFFFAOYSA-N
XLogP1.79
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate?
The IUPAC name of methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate (CID 58072405) is methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate.
What is the SMILES notation for methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate?
The canonical SMILES for methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate is COC(=O)c1nn(-c2cc3c(cc2F)OC(F)(F)O3)cc(C)c1=O.
What is the InChIKey of methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate?
The InChIKey is QMNMYMYEUFNQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2O5/c1-6-5-19(18-11(12(6)20)13(21)22-2)8-4-10-9(3-7(8)15)23-14(16,17)24-10/h3-5H,1-2H3.
What are the key properties of methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate?
methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate has a molecular weight of 342.23 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-4-oxo-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazine-3-carboxylate is sourced from PubChem (CID 58072405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).