2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate

C13H10F3N3O4 — CID 154673617

IUPAC2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate
SMILESO=C(O)C[n+]1ccc(-c2ccnnc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H9N3O2.C2HF3O2/c15-11(16)8-14-5-2-9(3-6-14)10-1-4-12-13-7-10;3-2(4,5)1(6)7/h1-7H,8H2;(H,6,7)
InChIKeyFRJHRWRZFQAFPO-UHFFFAOYSA-N
MW329.23 g/mol
LogP-0.19
Rot. Bonds3

About 2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate

2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate (PubChem CID 154673617) has the molecular formula C13H10F3N3O4 and a molecular weight of 329.23 g/mol. Its IUPAC name is 2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate
PubChem CID154673617
Molecular FormulaC13H10F3N3O4
Molecular Weight329.23 g/mol
Exact Mass329.06
IUPAC Name2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate
SMILESO=C(O)C[n+]1ccc(-c2ccnnc2)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C11H9N3O2.C2HF3O2/c15-11(16)8-14-5-2-9(3-6-14)10-1-4-12-13-7-10;3-2(4,5)1(6)7/h1-7H,8H2;(H,6,7)
InChIKeyFRJHRWRZFQAFPO-UHFFFAOYSA-N
XLogP-0.19
TPSA107.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
The IUPAC name of 2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate (CID 154673617) is 2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
The canonical SMILES for 2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate is O=C(O)C[n+]1ccc(-c2ccnnc2)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
The InChIKey is FRJHRWRZFQAFPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2.C2HF3O2/c15-11(16)8-14-5-2-9(3-6-14)10-1-4-12-13-7-10;3-2(4,5)1(6)7/h1-7H,8H2;(H,6,7).
What are the key properties of 2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate?
2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate has a molecular weight of 329.23 g/mol, XLogP of -0.19, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyridazin-4-ylpyridin-1-ium-1-yl)acetic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 154673617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).