1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one

C13H10F2N2O4 — CID 67566744

IUPAC1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one
SMILESCOc1cn(-c2cccc3c2OC(F)(F)O3)nc(C)c1=O
InChIInChI=1S/C13H10F2N2O4/c1-7-11(18)10(19-2)6-17(16-7)8-4-3-5-9-12(8)21-13(14,15)20-9/h3-6H,1-2H3
InChIKeyADCGGKNMROVOTD-UHFFFAOYSA-N
MW296.23 g/mol
LogP1.87
Rot. Bonds2

About 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one

1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one (PubChem CID 67566744) has the molecular formula C13H10F2N2O4 and a molecular weight of 296.23 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one
PubChem CID67566744
Molecular FormulaC13H10F2N2O4
Molecular Weight296.23 g/mol
Exact Mass296.06
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one
SMILESCOc1cn(-c2cccc3c2OC(F)(F)O3)nc(C)c1=O
InChIInChI=1S/C13H10F2N2O4/c1-7-11(18)10(19-2)6-17(16-7)8-4-3-5-9-12(8)21-13(14,15)20-9/h3-6H,1-2H3
InChIKeyADCGGKNMROVOTD-UHFFFAOYSA-N
XLogP1.87
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one (CID 67566744) is 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one is COc1cn(-c2cccc3c2OC(F)(F)O3)nc(C)c1=O.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one?
The InChIKey is ADCGGKNMROVOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4/c1-7-11(18)10(19-2)6-17(16-7)8-4-3-5-9-12(8)21-13(14,15)20-9/h3-6H,1-2H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one?
1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one has a molecular weight of 296.23 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-4-yl)-5-methoxy-3-methylpyridazin-4-one is sourced from PubChem (CID 67566744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).