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

C13H6BrF5N2O4 — CID 59436151

IUPAC3-bromo-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(Br)c1=O
InChIInChI=1S/C13H6BrF5N2O4/c1-23-9-4-21(20-11(14)10(9)22)6-3-8-7(2-5(6)15)24-12(16,17)13(18,19)25-8/h2-4H,1H3
InChIKeyVWXWPRQCOHCNGJ-UHFFFAOYSA-N
MW429.10 g/mol
LogP3.10
Rot. Bonds2

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

3-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one (PubChem CID 59436151) has the molecular formula C13H6BrF5N2O4 and a molecular weight of 429.10 g/mol. Its IUPAC name is 3-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one
PubChem CID59436151
Molecular FormulaC13H6BrF5N2O4
Molecular Weight429.10 g/mol
Exact Mass427.94
IUPAC Name3-bromo-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(Br)c1=O
InChIInChI=1S/C13H6BrF5N2O4/c1-23-9-4-21(20-11(14)10(9)22)6-3-8-7(2-5(6)15)24-12(16,17)13(18,19)25-8/h2-4H,1H3
InChIKeyVWXWPRQCOHCNGJ-UHFFFAOYSA-N
XLogP3.10
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.10
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one?
The IUPAC name of 3-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one (CID 59436151) is 3-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one.
What is the SMILES notation for 3-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one?
The canonical SMILES for 3-bromo-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(Br)c1=O.
What is the InChIKey of 3-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one?
The InChIKey is VWXWPRQCOHCNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF5N2O4/c1-23-9-4-21(20-11(14)10(9)22)6-3-8-7(2-5(6)15)24-12(16,17)13(18,19)25-8/h2-4H,1H3.
What are the key properties of 3-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one?
3-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one has a molecular weight of 429.10 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-1-(2,2,3,3,6-pentafluoro-1,4-benzodioxin-7-yl)pyridazin-4-one is sourced from PubChem (CID 59436151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).