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

C13H10BrFN2O4 — CID 59436204

IUPACmethyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(Br)c2F)cc(OC)c1=O
InChIInChI=1S/C13H10BrFN2O4/c1-20-9-6-17(8-5-3-4-7(14)10(8)15)16-11(12(9)18)13(19)21-2/h3-6H,1-2H3
InChIKeyZTWGHKLYGKAHBP-UHFFFAOYSA-N
MW357.14 g/mol
LogP1.93
Rot. Bonds3

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

methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate (PubChem CID 59436204) has the molecular formula C13H10BrFN2O4 and a molecular weight of 357.14 g/mol. Its IUPAC name is methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate
PubChem CID59436204
Molecular FormulaC13H10BrFN2O4
Molecular Weight357.14 g/mol
Exact Mass355.98
IUPAC Namemethyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate
SMILESCOC(=O)c1nn(-c2cccc(Br)c2F)cc(OC)c1=O
InChIInChI=1S/C13H10BrFN2O4/c1-20-9-6-17(8-5-3-4-7(14)10(8)15)16-11(12(9)18)13(19)21-2/h3-6H,1-2H3
InChIKeyZTWGHKLYGKAHBP-UHFFFAOYSA-N
XLogP1.93
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.14
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
The IUPAC name of methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate (CID 59436204) is methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
The canonical SMILES for methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate is COC(=O)c1nn(-c2cccc(Br)c2F)cc(OC)c1=O.
What is the InChIKey of methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
The InChIKey is ZTWGHKLYGKAHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O4/c1-20-9-6-17(8-5-3-4-7(14)10(8)15)16-11(12(9)18)13(19)21-2/h3-6H,1-2H3.
What are the key properties of methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate?
methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate has a molecular weight of 357.14 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-bromo-2-fluorophenyl)-5-methoxy-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 59436204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).