2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid

C8H9F3N2O3 — CID 162009165

IUPAC2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccnn(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H8N2O.C2HF3O2/c1-5-3-4-7-8(2)6(5)9;3-2(4,5)1(6)7/h3-4H,1-2H3;(H,6,7)
InChIKeyYTFWUHOZYNQYPQ-UHFFFAOYSA-N
MW238.16 g/mol
LogP0.72
Rot. Bonds

About 2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid

2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 162009165) has the molecular formula C8H9F3N2O3 and a molecular weight of 238.16 g/mol. Its IUPAC name is 2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID162009165
Molecular FormulaC8H9F3N2O3
Molecular Weight238.16 g/mol
Exact Mass238.06
IUPAC Name2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCc1ccnn(C)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C6H8N2O.C2HF3O2/c1-5-3-4-7-8(2)6(5)9;3-2(4,5)1(6)7/h3-4H,1-2H3;(H,6,7)
InChIKeyYTFWUHOZYNQYPQ-UHFFFAOYSA-N
XLogP0.72
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.16
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1,2-Dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate
CID 141339796
2-Ethyl-4-(trifluoromethyl)pyridazin-3-one;2,2,2-trifluoroacetic acid
CID 159821988
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-(Hydroxymethyl)-4-(trifluoromethyl)pyridazin-3-one
CID 175776896
3,3,3-Trifluoro-2-[(6-oxopyridazin-1-yl)methyl]propanoic acid
CID 103773375
3,3,3-Trifluoro-2-[(4-methyl-6-oxopyridazin-1-yl)methyl]propanoic acid
CID 106548385
2-Methylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 162541908

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid (CID 162009165) is 2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid is Cc1ccnn(C)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is YTFWUHOZYNQYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O.C2HF3O2/c1-5-3-4-7-8(2)6(5)9;3-2(4,5)1(6)7/h3-4H,1-2H3;(H,6,7).
What are the key properties of 2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid?
2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 238.16 g/mol, XLogP of 0.72, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162009165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).