6-methyl-2-(trifluoromethyl)pyridazin-3-one

C6H5F3N2O — CID 122549629

IUPAC6-methyl-2-(trifluoromethyl)pyridazin-3-one
SMILESCc1ccc(=O)n(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O/c1-4-2-3-5(12)11(10-4)6(7,8)9/h2-3H,1H3
InChIKeyMKYCOEVJERWXSN-UHFFFAOYSA-N
MW178.11 g/mol
LogP1.03
Rot. Bonds

About 6-methyl-2-(trifluoromethyl)pyridazin-3-one

6-methyl-2-(trifluoromethyl)pyridazin-3-one (PubChem CID 122549629) has the molecular formula C6H5F3N2O and a molecular weight of 178.11 g/mol. Its IUPAC name is 6-methyl-2-(trifluoromethyl)pyridazin-3-one.

Molecular Properties

Compound Name6-methyl-2-(trifluoromethyl)pyridazin-3-one
PubChem CID122549629
Molecular FormulaC6H5F3N2O
Molecular Weight178.11 g/mol
Exact Mass178.04
IUPAC Name6-methyl-2-(trifluoromethyl)pyridazin-3-one
SMILESCc1ccc(=O)n(C(F)(F)F)n1
InChIInChI=1S/C6H5F3N2O/c1-4-2-3-5(12)11(10-4)6(7,8)9/h2-3H,1H3
InChIKeyMKYCOEVJERWXSN-UHFFFAOYSA-N
XLogP1.03
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.11
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(trifluoromethyl)pyridazin-3-one?
The IUPAC name of 6-methyl-2-(trifluoromethyl)pyridazin-3-one (CID 122549629) is 6-methyl-2-(trifluoromethyl)pyridazin-3-one.
What is the SMILES notation for 6-methyl-2-(trifluoromethyl)pyridazin-3-one?
The canonical SMILES for 6-methyl-2-(trifluoromethyl)pyridazin-3-one is Cc1ccc(=O)n(C(F)(F)F)n1.
What is the InChIKey of 6-methyl-2-(trifluoromethyl)pyridazin-3-one?
The InChIKey is MKYCOEVJERWXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2O/c1-4-2-3-5(12)11(10-4)6(7,8)9/h2-3H,1H3.
What are the key properties of 6-methyl-2-(trifluoromethyl)pyridazin-3-one?
6-methyl-2-(trifluoromethyl)pyridazin-3-one has a molecular weight of 178.11 g/mol, XLogP of 1.03, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(trifluoromethyl)pyridazin-3-one is sourced from PubChem (CID 122549629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).