2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid

C7H7F2N2O2+ — CID 154674164

IUPAC2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid
SMILESO=C(O)c1ccn[n+](CC(F)F)c1
InChIInChI=1S/C7H6F2N2O2/c8-6(9)4-11-3-5(7(12)13)1-2-10-11/h1-3,6H,4H2/p+1
InChIKeyOYVNTJMAIBUPQX-UHFFFAOYSA-O
MW189.14 g/mol
LogP0.33
Rot. Bonds3

About 2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid

2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid (PubChem CID 154674164) has the molecular formula C7H7F2N2O2+ and a molecular weight of 189.14 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid
PubChem CID154674164
Molecular FormulaC7H7F2N2O2+
Molecular Weight189.14 g/mol
Exact Mass189.05
IUPAC Name2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid
SMILESO=C(O)c1ccn[n+](CC(F)F)c1
InChIInChI=1S/C7H6F2N2O2/c8-6(9)4-11-3-5(7(12)13)1-2-10-11/h1-3,6H,4H2/p+1
InChIKeyOYVNTJMAIBUPQX-UHFFFAOYSA-O
XLogP0.33
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.14
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid?
The IUPAC name of 2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid (CID 154674164) is 2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid.
What is the SMILES notation for 2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid?
The canonical SMILES for 2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid is O=C(O)c1ccn[n+](CC(F)F)c1.
What is the InChIKey of 2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid?
The InChIKey is OYVNTJMAIBUPQX-UHFFFAOYSA-O. The full InChI is InChI=1S/C7H6F2N2O2/c8-6(9)4-11-3-5(7(12)13)1-2-10-11/h1-3,6H,4H2/p+1.
What are the key properties of 2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid?
2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid has a molecular weight of 189.14 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethyl)pyridazin-2-ium-4-carboxylic acid is sourced from PubChem (CID 154674164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).