methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate

C12H8F2N2O2 — CID 177119222

IUPACmethyl 2,6-difluoro-4-pyridazin-4-ylbenzoate
SMILESCOC(=O)c1c(F)cc(-c2ccnnc2)cc1F
InChIInChI=1S/C12H8F2N2O2/c1-18-12(17)11-9(13)4-8(5-10(11)14)7-2-3-15-16-6-7/h2-6H,1H3
InChIKeyXYKGNDXWKUNNBE-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.21
Rot. Bonds2

About methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate

methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate (PubChem CID 177119222) has the molecular formula C12H8F2N2O2 and a molecular weight of 250.20 g/mol. Its IUPAC name is methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate.

Molecular Properties

Compound Namemethyl 2,6-difluoro-4-pyridazin-4-ylbenzoate
PubChem CID177119222
Molecular FormulaC12H8F2N2O2
Molecular Weight250.20 g/mol
Exact Mass250.06
IUPAC Namemethyl 2,6-difluoro-4-pyridazin-4-ylbenzoate
SMILESCOC(=O)c1c(F)cc(-c2ccnnc2)cc1F
InChIInChI=1S/C12H8F2N2O2/c1-18-12(17)11-9(13)4-8(5-10(11)14)7-2-3-15-16-6-7/h2-6H,1H3
InChIKeyXYKGNDXWKUNNBE-UHFFFAOYSA-N
XLogP2.21
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2,5-dichlorophenyl)-2,6-difluorobenzoate
CID 119013644
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
methyl 2-(prop-2-enoylamino)-4-pyridazin-4-ylbenzoate
CID 162522117
methyl 2-fluoro-4-pyridin-3-ylbenzoate
CID 46317431
methyl 2,6-difluoro-4-(2-trimethylsilylethynyl)benzoate
CID 140966195
methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate
CID 150746407
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate
CID 167297301
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987
4-(4-fluorophenyl)pyridazine
CID 174622993
methyl 5-(6-methoxycarbonyl-3-pyridinyl)pyridine-2-carboxylate
CID 46738787
methyl 4-fluoropyridine-3-carboxylate
CID 46311150
methyl 2,3,4-trichloro-6-fluorobenzoate
CID 166638354

Frequently Asked Questions

What is the IUPAC name of methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate?
The IUPAC name of methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate (CID 177119222) is methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate.
What is the SMILES notation for methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate?
The canonical SMILES for methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate is COC(=O)c1c(F)cc(-c2ccnnc2)cc1F.
What is the InChIKey of methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate?
The InChIKey is XYKGNDXWKUNNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2/c1-18-12(17)11-9(13)4-8(5-10(11)14)7-2-3-15-16-6-7/h2-6H,1H3.
What are the key properties of methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate?
methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate has a molecular weight of 250.20 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,6-difluoro-4-pyridazin-4-ylbenzoate is sourced from PubChem (CID 177119222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).