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

C12H6BrF3N2O3 — CID 58072232

IUPAC3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
SMILESCc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(Br)c1=O
InChIInChI=1S/C12H6BrF3N2O3/c1-5-4-18(17-11(13)10(5)19)7-3-9-8(2-6(7)14)20-12(15,16)21-9/h2-4H,1H3
InChIKeyYYYJZAMTQMZQDE-UHFFFAOYSA-N
MW363.09 g/mol
LogP2.76
Rot. Bonds1

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

3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one (PubChem CID 58072232) has the molecular formula C12H6BrF3N2O3 and a molecular weight of 363.09 g/mol. Its IUPAC name is 3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one.

Molecular Properties

Compound Name3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
PubChem CID58072232
Molecular FormulaC12H6BrF3N2O3
Molecular Weight363.09 g/mol
Exact Mass361.95
IUPAC Name3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one
SMILESCc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(Br)c1=O
InChIInChI=1S/C12H6BrF3N2O3/c1-5-4-18(17-11(13)10(5)19)7-3-9-8(2-6(7)14)20-12(15,16)21-9/h2-4H,1H3
InChIKeyYYYJZAMTQMZQDE-UHFFFAOYSA-N
XLogP2.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The IUPAC name of 3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one (CID 58072232) is 3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one.
What is the SMILES notation for 3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The canonical SMILES for 3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one is Cc1cn(-c2cc3c(cc2F)OC(F)(F)O3)nc(Br)c1=O.
What is the InChIKey of 3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
The InChIKey is YYYJZAMTQMZQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrF3N2O3/c1-5-4-18(17-11(13)10(5)19)7-3-9-8(2-6(7)14)20-12(15,16)21-9/h2-4H,1H3.
What are the key properties of 3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one?
3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one has a molecular weight of 363.09 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-1-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyridazin-4-one is sourced from PubChem (CID 58072232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).