methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate

C13H10BrFN2O3 — CID 58072271

IUPACmethyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(Br)c2F)cc(C)c1=O
InChIInChI=1S/C13H10BrFN2O3/c1-7-6-17(9-5-3-4-8(14)10(9)15)16-11(12(7)18)13(19)20-2/h3-6H,1-2H3
InChIKeyZMKDURUDTPSOKF-UHFFFAOYSA-N
MW341.14 g/mol
LogP2.23
Rot. Bonds2

About methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate

methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 58072271) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
PubChem CID58072271
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Namemethyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(Br)c2F)cc(C)c1=O
InChIInChI=1S/C13H10BrFN2O3/c1-7-6-17(9-5-3-4-8(14)10(9)15)16-11(12(7)18)13(19)20-2/h3-6H,1-2H3
InChIKeyZMKDURUDTPSOKF-UHFFFAOYSA-N
XLogP2.23
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate (CID 58072271) is methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2cccc(Br)c2F)cc(C)c1=O.
What is the InChIKey of methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is ZMKDURUDTPSOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c1-7-6-17(9-5-3-4-8(14)10(9)15)16-11(12(7)18)13(19)20-2/h3-6H,1-2H3.
What are the key properties of methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate?
methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 341.14 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-2-fluorophenyl)-5-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 58072271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).