2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid

C8H7F3N2O3 — CID 122239463

IUPAC2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nc(C(F)(F)F)ccc1=O
InChIInChI=1S/C8H7F3N2O3/c1-4(7(15)16)13-6(14)3-2-5(12-13)8(9,10)11/h2-4H,1H3,(H,15,16)
InChIKeyPROAEBWVEZWLSL-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.91
Rot. Bonds2

About 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid

2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid (PubChem CID 122239463) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid
PubChem CID122239463
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid
SMILESCC(C(=O)O)n1nc(C(F)(F)F)ccc1=O
InChIInChI=1S/C8H7F3N2O3/c1-4(7(15)16)13-6(14)3-2-5(12-13)8(9,10)11/h2-4H,1H3,(H,15,16)
InChIKeyPROAEBWVEZWLSL-UHFFFAOYSA-N
XLogP0.91
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid?
The IUPAC name of 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid (CID 122239463) is 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid?
The canonical SMILES for 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid is CC(C(=O)O)n1nc(C(F)(F)F)ccc1=O.
What is the InChIKey of 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid?
The InChIKey is PROAEBWVEZWLSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c1-4(7(15)16)13-6(14)3-2-5(12-13)8(9,10)11/h2-4H,1H3,(H,15,16).
What are the key properties of 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid?
2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid has a molecular weight of 236.15 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-oxo-3-(trifluoromethyl)pyridazin-1-yl]propanoic acid is sourced from PubChem (CID 122239463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).