2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid

C13H7Cl2F3N2O3 — CID 145267018

IUPAC2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2Cl)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H7Cl2F3N2O3/c1-20-10(13(16,17)18)4-9(21)11(19-20)5-2-6(12(22)23)8(15)3-7(5)14/h2-4H,1H3,(H,22,23)
InChIKeyKZHSQFQYSDLUOE-UHFFFAOYSA-N
MW367.11 g/mol
LogP3.47
Rot. Bonds2

About 2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid

2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid (PubChem CID 145267018) has the molecular formula C13H7Cl2F3N2O3 and a molecular weight of 367.11 g/mol. Its IUPAC name is 2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
PubChem CID145267018
Molecular FormulaC13H7Cl2F3N2O3
Molecular Weight367.11 g/mol
Exact Mass365.98
IUPAC Name2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
SMILESCn1nc(-c2cc(C(=O)O)c(Cl)cc2Cl)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H7Cl2F3N2O3/c1-20-10(13(16,17)18)4-9(21)11(19-20)5-2-6(12(22)23)8(15)3-7(5)14/h2-4H,1H3,(H,22,23)
InChIKeyKZHSQFQYSDLUOE-UHFFFAOYSA-N
XLogP3.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.11
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
The IUPAC name of 2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid (CID 145267018) is 2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
The canonical SMILES for 2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid is Cn1nc(-c2cc(C(=O)O)c(Cl)cc2Cl)c(=O)cc1C(F)(F)F.
What is the InChIKey of 2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
The InChIKey is KZHSQFQYSDLUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl2F3N2O3/c1-20-10(13(16,17)18)4-9(21)11(19-20)5-2-6(12(22)23)8(15)3-7(5)14/h2-4H,1H3,(H,22,23).
What are the key properties of 2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid has a molecular weight of 367.11 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 145267018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).