3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one

C12H6BrF3N2O4 — CID 59436254

IUPAC3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
SMILESCOc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(Br)c1=O
InChIInChI=1S/C12H6BrF3N2O4/c1-20-9-4-18(17-11(13)10(9)19)6-3-8-7(2-5(6)14)21-12(15,16)22-8/h2-4H,1H3
InChIKeyWZJSPXASQHZUEY-UHFFFAOYSA-N
MW379.09 g/mol
LogP2.46
Rot. Bonds2

About 3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one

3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one (PubChem CID 59436254) has the molecular formula C12H6BrF3N2O4 and a molecular weight of 379.09 g/mol. Its IUPAC name is 3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
PubChem CID59436254
Molecular FormulaC12H6BrF3N2O4
Molecular Weight379.09 g/mol
Exact Mass377.95
IUPAC Name3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
SMILESCOc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(Br)c1=O
InChIInChI=1S/C12H6BrF3N2O4/c1-20-9-4-18(17-11(13)10(9)19)6-3-8-7(2-5(6)14)21-12(15,16)22-8/h2-4H,1H3
InChIKeyWZJSPXASQHZUEY-UHFFFAOYSA-N
XLogP2.46
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.09
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The IUPAC name of 3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one (CID 59436254) is 3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one.
What is the SMILES notation for 3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The canonical SMILES for 3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one is COc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(Br)c1=O.
What is the InChIKey of 3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The InChIKey is WZJSPXASQHZUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O4/c1-20-9-4-18(17-11(13)10(9)19)6-3-8-7(2-5(6)14)21-12(15,16)22-8/h2-4H,1H3.
What are the key properties of 3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
3-bromo-5-methoxy-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one has a molecular weight of 379.09 g/mol, XLogP of 2.46, 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-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one is sourced from PubChem (CID 59436254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).