2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol

C14H12ClF3N2O3 — CID 145266947

IUPAC2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol
SMILESCO.Cn1nc(-c2ccc(Cl)c(C=O)c2)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2.CH4O/c1-19-11(13(15,16)17)5-10(21)12(18-19)7-2-3-9(14)8(4-7)6-20;1-2/h2-6H,1H3;2H,1H3
InChIKeyINODGENIYLVPDF-UHFFFAOYSA-N
MW348.71 g/mol
LogP2.54
Rot. Bonds2

About 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol

2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol (PubChem CID 145266947) has the molecular formula C14H12ClF3N2O3 and a molecular weight of 348.71 g/mol. Its IUPAC name is 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol.

Molecular Properties

Compound Name2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol
PubChem CID145266947
Molecular FormulaC14H12ClF3N2O3
Molecular Weight348.71 g/mol
Exact Mass348.05
IUPAC Name2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol
SMILESCO.Cn1nc(-c2ccc(Cl)c(C=O)c2)c(=O)cc1C(F)(F)F
InChIInChI=1S/C13H8ClF3N2O2.CH4O/c1-19-11(13(15,16)17)5-10(21)12(18-19)7-2-3-9(14)8(4-7)6-20;1-2/h2-6H,1H3;2H,1H3
InChIKeyINODGENIYLVPDF-UHFFFAOYSA-N
XLogP2.54
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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]benzaldehyde;methanol?
The IUPAC name of 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol (CID 145266947) is 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol.
What is the SMILES notation for 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol?
The canonical SMILES for 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol is CO.Cn1nc(-c2ccc(Cl)c(C=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]benzaldehyde;methanol?
The InChIKey is INODGENIYLVPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF3N2O2.CH4O/c1-19-11(13(15,16)17)5-10(21)12(18-19)7-2-3-9(14)8(4-7)6-20;1-2/h2-6H,1H3;2H,1H3.
What are the key properties of 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol?
2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol has a molecular weight of 348.71 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[1-methyl-4-oxo-6-(trifluoromethyl)pyridazin-3-yl]benzaldehyde;methanol is sourced from PubChem (CID 145266947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).