methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate

C14H10ClF3N2O3 — CID 175518275

IUPACmethyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(=O)n(CCl)n2)cc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2O3/c1-23-13(22)9-3-2-8(6-10(9)14(16,17)18)11-4-5-12(21)20(7-15)19-11/h2-6H,7H2,1H3
InChIKeyMZAJBZCDSMLELD-UHFFFAOYSA-N
MW346.69 g/mol
LogP2.91
Rot. Bonds3

About methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate

methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate (PubChem CID 175518275) has the molecular formula C14H10ClF3N2O3 and a molecular weight of 346.69 g/mol. Its IUPAC name is methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
PubChem CID175518275
Molecular FormulaC14H10ClF3N2O3
Molecular Weight346.69 g/mol
Exact Mass346.03
IUPAC Namemethyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(=O)n(CCl)n2)cc1C(F)(F)F
InChIInChI=1S/C14H10ClF3N2O3/c1-23-13(22)9-3-2-8(6-10(9)14(16,17)18)11-4-5-12(21)20(7-15)19-11/h2-6H,7H2,1H3
InChIKeyMZAJBZCDSMLELD-UHFFFAOYSA-N
XLogP2.91
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate (CID 175518275) is methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(-c2ccc(=O)n(CCl)n2)cc1C(F)(F)F.
What is the InChIKey of methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate?
The InChIKey is MZAJBZCDSMLELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O3/c1-23-13(22)9-3-2-8(6-10(9)14(16,17)18)11-4-5-12(21)20(7-15)19-11/h2-6H,7H2,1H3.
What are the key properties of methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate?
methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate has a molecular weight of 346.69 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(chloromethyl)-6-oxopyridazin-3-yl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 175518275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).