2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid

C8H7F3N2O4 — CID 103773353

IUPAC2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(Cn1[nH]c(=O)ccc1=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c9-8(10,11)4(7(16)17)3-13-6(15)2-1-5(14)12-13/h1-2,4H,3H2,(H,12,14)(H,16,17)
InChIKeyIMFKZNADFYDQRK-UHFFFAOYSA-N
MW252.15 g/mol
LogP-0.20
Rot. Bonds3

About 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid

2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid (PubChem CID 103773353) has the molecular formula C8H7F3N2O4 and a molecular weight of 252.15 g/mol. Its IUPAC name is 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
PubChem CID103773353
Molecular FormulaC8H7F3N2O4
Molecular Weight252.15 g/mol
Exact Mass252.04
IUPAC Name2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
SMILESO=C(O)C(Cn1[nH]c(=O)ccc1=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O4/c9-8(10,11)4(7(16)17)3-13-6(15)2-1-5(14)12-13/h1-2,4H,3H2,(H,12,14)(H,16,17)
InChIKeyIMFKZNADFYDQRK-UHFFFAOYSA-N
XLogP-0.20
TPSA92.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-Hydroxy-6-oxo-6H-pyridazin-1-yl)-propionic acid
CID 543990
2-[(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 103773381
3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid
CID 60773694
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]prop-2-enoic acid
CID 64113941
3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoic acid
CID 79629259

Frequently Asked Questions

What is the IUPAC name of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid (CID 103773353) is 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid is O=C(O)C(Cn1[nH]c(=O)ccc1=O)C(F)(F)F.
What is the InChIKey of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
The InChIKey is IMFKZNADFYDQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O4/c9-8(10,11)4(7(16)17)3-13-6(15)2-1-5(14)12-13/h1-2,4H,3H2,(H,12,14)(H,16,17).
What are the key properties of 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid?
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid has a molecular weight of 252.15 g/mol, XLogP of -0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 103773353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).