methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate

C9H9F3N2O4 — CID 66573383

IUPACmethyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn(C)c(=O)c1OC
InChIInChI=1S/C9H9F3N2O4/c1-14-7(15)5(17-2)4(8(16)18-3)6(13-14)9(10,11)12/h1-3H3
InChIKeyPVAIJLCMABIBCO-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.59
Rot. Bonds2

About methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate

methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate (PubChem CID 66573383) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate
PubChem CID66573383
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Namemethyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate
SMILESCOC(=O)c1c(C(F)(F)F)nn(C)c(=O)c1OC
InChIInChI=1S/C9H9F3N2O4/c1-14-7(15)5(17-2)4(8(16)18-3)6(13-14)9(10,11)12/h1-3H3
InChIKeyPVAIJLCMABIBCO-UHFFFAOYSA-N
XLogP0.59
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate?
The IUPAC name of methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate (CID 66573383) is methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate.
What is the SMILES notation for methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate?
The canonical SMILES for methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate is COC(=O)c1c(C(F)(F)F)nn(C)c(=O)c1OC.
What is the InChIKey of methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate?
The InChIKey is PVAIJLCMABIBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c1-14-7(15)5(17-2)4(8(16)18-3)6(13-14)9(10,11)12/h1-3H3.
What are the key properties of methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate?
methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate has a molecular weight of 266.17 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methoxy-1-methyl-6-oxo-3-(trifluoromethyl)pyridazine-4-carboxylate is sourced from PubChem (CID 66573383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).