3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one

C13H8F5N3O4 — CID 59436149

IUPAC3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one
SMILESCOc1cn(-c2cc3c(cc2F)OC(F)(F)C(F)(F)O3)nc(N)c1=O
InChIInChI=1S/C13H8F5N3O4/c1-23-9-4-21(20-11(19)10(9)22)6-3-8-7(2-5(6)14)24-12(15,16)13(17,18)25-8/h2-4H,1H3,(H2,19,20)
InChIKeyXJXCWTPURYVVCO-UHFFFAOYSA-N
MW365.21 g/mol
LogP1.92
Rot. Bonds2

About 3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one

3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one (PubChem CID 59436149) has the molecular formula C13H8F5N3O4 and a molecular weight of 365.21 g/mol. Its IUPAC name is 3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one
PubChem CID59436149
Molecular FormulaC13H8F5N3O4
Molecular Weight365.21 g/mol
Exact Mass365.04
IUPAC Name3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one
SMILESCOc1cn(-c2cc3c(cc2F)OC(F)(F)C(F)(F)O3)nc(N)c1=O
InChIInChI=1S/C13H8F5N3O4/c1-23-9-4-21(20-11(19)10(9)22)6-3-8-7(2-5(6)14)24-12(15,16)13(17,18)25-8/h2-4H,1H3,(H2,19,20)
InChIKeyXJXCWTPURYVVCO-UHFFFAOYSA-N
XLogP1.92
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one?
The IUPAC name of 3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one (CID 59436149) is 3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one.
What is the SMILES notation for 3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one?
The canonical SMILES for 3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one is COc1cn(-c2cc3c(cc2F)OC(F)(F)C(F)(F)O3)nc(N)c1=O.
What is the InChIKey of 3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one?
The InChIKey is XJXCWTPURYVVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F5N3O4/c1-23-9-4-21(20-11(19)10(9)22)6-3-8-7(2-5(6)14)24-12(15,16)13(17,18)25-8/h2-4H,1H3,(H2,19,20).
What are the key properties of 3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one?
3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one has a molecular weight of 365.21 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one is sourced from PubChem (CID 59436149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).