methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate

C12H9FN2O3 — CID 2745041

IUPACmethyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C12H9FN2O3/c1-18-12(17)11-10(16)6-7-15(14-11)9-4-2-8(13)3-5-9/h2-7H,1H3
InChIKeyXOEQMUBBWSTKAL-UHFFFAOYSA-N
MW248.21 g/mol
LogP1.16
Rot. Bonds2

About methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate

methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate (PubChem CID 2745041) has the molecular formula C12H9FN2O3 and a molecular weight of 248.21 g/mol. Its IUPAC name is methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate
PubChem CID2745041
Molecular FormulaC12H9FN2O3
Molecular Weight248.21 g/mol
Exact Mass248.06
IUPAC Namemethyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(F)cc2)ccc1=O
InChIInChI=1S/C12H9FN2O3/c1-18-12(17)11-10(16)6-7-15(14-11)9-4-2-8(13)3-5-9/h2-7H,1H3
InChIKeyXOEQMUBBWSTKAL-UHFFFAOYSA-N
XLogP1.16
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.21
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate (CID 2745041) is methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2ccc(F)cc2)ccc1=O.
What is the InChIKey of methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate?
The InChIKey is XOEQMUBBWSTKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O3/c1-18-12(17)11-10(16)6-7-15(14-11)9-4-2-8(13)3-5-9/h2-7H,1H3.
What are the key properties of methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate?
methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate has a molecular weight of 248.21 g/mol, XLogP of 1.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-fluorophenyl)-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 2745041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).