methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate

C9H9F3N2O3 — CID 122239471

IUPACmethyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate
SMILESCOC(=O)C(C)n1nc(C(F)(F)F)ccc1=O
InChIInChI=1S/C9H9F3N2O3/c1-5(8(16)17-2)14-7(15)4-3-6(13-14)9(10,11)12/h3-5H,1-2H3
InChIKeySZABIHZEZMZRDG-UHFFFAOYSA-N
MW250.18 g/mol
LogP1.00
Rot. Bonds2

About methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate

methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate (PubChem CID 122239471) has the molecular formula C9H9F3N2O3 and a molecular weight of 250.18 g/mol. Its IUPAC name is methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate
PubChem CID122239471
Molecular FormulaC9H9F3N2O3
Molecular Weight250.18 g/mol
Exact Mass250.06
IUPAC Namemethyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate
SMILESCOC(=O)C(C)n1nc(C(F)(F)F)ccc1=O
InChIInChI=1S/C9H9F3N2O3/c1-5(8(16)17-2)14-7(15)4-3-6(13-14)9(10,11)12/h3-5H,1-2H3
InChIKeySZABIHZEZMZRDG-UHFFFAOYSA-N
XLogP1.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.18
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate?
The IUPAC name of methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate (CID 122239471) is methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate.
What is the SMILES notation for methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate?
The canonical SMILES for methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate is COC(=O)C(C)n1nc(C(F)(F)F)ccc1=O.
What is the InChIKey of methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate?
The InChIKey is SZABIHZEZMZRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3/c1-5(8(16)17-2)14-7(15)4-3-6(13-14)9(10,11)12/h3-5H,1-2H3.
What are the key properties of methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate?
methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate has a molecular weight of 250.18 g/mol, XLogP of 1.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoate is sourced from PubChem (CID 122239471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).