2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid

C8H7F3N2O3 — CID 86775700

IUPAC2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)c(=O)n(CC(=O)O)n1
InChIInChI=1S/C8H7F3N2O3/c1-4-2-5(8(9,10)11)7(16)13(12-4)3-6(14)15/h2H,3H2,1H3,(H,14,15)
InChIKeyVXMWYHKXHJNICC-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.66
Rot. Bonds2

About 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid

2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid (PubChem CID 86775700) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid
PubChem CID86775700
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid
SMILESCc1cc(C(F)(F)F)c(=O)n(CC(=O)O)n1
InChIInChI=1S/C8H7F3N2O3/c1-4-2-5(8(9,10)11)7(16)13(12-4)3-6(14)15/h2H,3H2,1H3,(H,14,15)
InChIKeyVXMWYHKXHJNICC-UHFFFAOYSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid?
The IUPAC name of 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid (CID 86775700) is 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid is Cc1cc(C(F)(F)F)c(=O)n(CC(=O)O)n1.
What is the InChIKey of 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid?
The InChIKey is VXMWYHKXHJNICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c1-4-2-5(8(9,10)11)7(16)13(12-4)3-6(14)15/h2H,3H2,1H3,(H,14,15).
What are the key properties of 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid?
2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid has a molecular weight of 236.15 g/mol, XLogP of 0.66, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-6-oxo-5-(trifluoromethyl)pyridazin-1-yl]acetic acid is sourced from PubChem (CID 86775700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).