1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid

C13H8F2N2O6 — CID 59436145

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
SMILESCOc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)O)c1=O
InChIInChI=1S/C13H8F2N2O6/c1-21-8-5-17(16-9(10(8)18)12(19)20)6-3-2-4-7-11(6)23-13(14,15)22-7/h2-5H,1H3,(H,19,20)
InChIKeyBQJPPURSJHWOOZ-UHFFFAOYSA-N
MW326.21 g/mol
LogP1.26
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid (PubChem CID 59436145) has the molecular formula C13H8F2N2O6 and a molecular weight of 326.21 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
PubChem CID59436145
Molecular FormulaC13H8F2N2O6
Molecular Weight326.21 g/mol
Exact Mass326.04
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid
SMILESCOc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)O)c1=O
InChIInChI=1S/C13H8F2N2O6/c1-21-8-5-17(16-9(10(8)18)12(19)20)6-3-2-4-7-11(6)23-13(14,15)22-7/h2-5H,1H3,(H,19,20)
InChIKeyBQJPPURSJHWOOZ-UHFFFAOYSA-N
XLogP1.26
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.21
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid (CID 59436145) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid is COc1cn(-c2cccc3c2OC(F)(F)O3)nc(C(=O)O)c1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
The InChIKey is BQJPPURSJHWOOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2O6/c1-21-8-5-17(16-9(10(8)18)12(19)20)6-3-2-4-7-11(6)23-13(14,15)22-7/h2-5H,1H3,(H,19,20).
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid has a molecular weight of 326.21 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-4-oxopyridazine-3-carboxylic acid is sourced from PubChem (CID 59436145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).