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

C13H8ClF3N2O3 — CID 145267132

IUPAC2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
SMILESCn1nc(-c2ccc(Cl)c(C(=O)O)c2)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O3/c1-19-10(13(15,16)17)5-9(20)11(18-19)6-2-3-8(14)7(4-6)12(21)22/h2-5H,1H3,(H,21,22)
InChIKeyFEBRGUPIVCRYJO-UHFFFAOYSA-N
MW332.67 g/mol
LogP2.82
Rot. Bonds2

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

2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid (PubChem CID 145267132) has the molecular formula C13H8ClF3N2O3 and a molecular weight of 332.67 g/mol. Its IUPAC name is 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
PubChem CID145267132
Molecular FormulaC13H8ClF3N2O3
Molecular Weight332.67 g/mol
Exact Mass332.02
IUPAC Name2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid
SMILESCn1nc(-c2ccc(Cl)c(C(=O)O)c2)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O3/c1-19-10(13(15,16)17)5-9(20)11(18-19)6-2-3-8(14)7(4-6)12(21)22/h2-5H,1H3,(H,21,22)
InChIKeyFEBRGUPIVCRYJO-UHFFFAOYSA-N
XLogP2.82
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
The IUPAC name of 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid (CID 145267132) is 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
The canonical SMILES for 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid is Cn1nc(-c2ccc(Cl)c(C(=O)O)c2)c(=O)cc1C(F)(F)F.
What is the InChIKey of 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
The InChIKey is FEBRGUPIVCRYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O3/c1-19-10(13(15,16)17)5-9(20)11(18-19)6-2-3-8(14)7(4-6)12(21)22/h2-5H,1H3,(H,21,22).
What are the key properties of 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid?
2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid has a molecular weight of 332.67 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzoic acid is sourced from PubChem (CID 145267132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).