2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid

C7H7F3N2O3 — CID 162541908

IUPAC2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCn1ncccc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H6N2O.C2HF3O2/c1-7-5(8)3-2-4-6-7;3-2(4,5)1(6)7/h2-4H,1H3;(H,6,7)
InChIKeyWRBIQAUNSMOWBB-UHFFFAOYSA-N
MW224.14 g/mol
LogP0.41
Rot. Bonds

About 2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid

2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid (PubChem CID 162541908) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is 2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid
PubChem CID162541908
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Name2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid
SMILESCn1ncccc1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C5H6N2O.C2HF3O2/c1-7-5(8)3-2-4-6-7;3-2(4,5)1(6)7/h2-4H,1H3;(H,6,7)
InChIKeyWRBIQAUNSMOWBB-UHFFFAOYSA-N
XLogP0.41
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1H-pyridazin-6-one;2,2,2-trifluoroacetic acid
CID 117777416
1,2-Dimethylpyridazin-1-ium-3-one;2,2,2-trifluoroacetate
CID 141339796
2-Ethylpyridazin-3-one;2,2,2-trifluoroacetic acid
CID 160105808
1-methyl-1H-pyridazin-1-ium-6-one;2,2,2-trifluoroacetate
CID 161582391
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-Fluoro-2-(6-oxopyridazin-1-yl)acetic acid
CID 81296780
2,2-Difluoro-3-(6-oxo-1,6-dihydropyridazin-1-yl)propanoic acid
CID 165832469

Frequently Asked Questions

What is the IUPAC name of 2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid (CID 162541908) is 2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid is Cn1ncccc1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is WRBIQAUNSMOWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O.C2HF3O2/c1-7-5(8)3-2-4-6-7;3-2(4,5)1(6)7/h2-4H,1H3;(H,6,7).
What are the key properties of 2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid?
2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 224.14 g/mol, XLogP of 0.41, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpyridazin-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162541908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).