1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate

C8H9F3N2O3 — CID 141339796

IUPAC1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate
SMILESCn1c(=O)ccc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H9N2O.C2HF3O2/c1-7-5-3-4-6(9)8(7)2;3-2(4,5)1(6)7/h3-5H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyGXQVINAUXKDQCL-UHFFFAOYSA-M
MW238.16 g/mol
LogP-1.49
Rot. Bonds

About 1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate

1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate (PubChem CID 141339796) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate
PubChem CID141339796
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate
SMILESCn1c(=O)ccc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H9N2O.C2HF3O2/c1-7-5-3-4-6(9)8(7)2;3-2(4,5)1(6)7/h3-5H,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyGXQVINAUXKDQCL-UHFFFAOYSA-M
XLogP-1.49
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Ethylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 160105808
2,2-Dimethylpyridazin-2-ium-3-one;2,2,2-trifluoroacetate
CID 161604309
2,4-Dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 162009165
2,2,2-Trifluoroacetic acid;2-(trifluoromethyl)pyridazin-3-one
CID 162329869
2-Methylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 162541908

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate?
The IUPAC name of 1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate (CID 141339796) is 1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate.
What is the SMILES notation for 1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate?
The canonical SMILES for 1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate is Cn1c(=O)ccc[n+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate?
The InChIKey is GXQVINAUXKDQCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9N2O.C2HF3O2/c1-7-5-3-4-6(9)8(7)2;3-2(4,5)1(6)7/h3-5H,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate?
1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate has a molecular weight of 238.16 g/mol, XLogP of -1.49, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate is sourced from PubChem (CID 141339796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).