4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one

C8H11BrN2O2 — CID 54718038

IUPAC4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one
SMILESCC(C)(C)n1ncc(O)c(Br)c1=O
InChIInChI=1S/C8H11BrN2O2/c1-8(2,3)11-7(13)6(9)5(12)4-10-11/h4,12H,1-3H3
InChIKeyYNOGWJUTPGZOJT-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.47
Rot. Bonds

About 4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one

4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one (PubChem CID 54718038) has the molecular formula C8H11BrN2O2 and a molecular weight of 247.09 g/mol. Its IUPAC name is 4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one
PubChem CID54718038
Molecular FormulaC8H11BrN2O2
Molecular Weight247.09 g/mol
Exact Mass246.00
IUPAC Name4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one
SMILESCC(C)(C)n1ncc(O)c(Br)c1=O
InChIInChI=1S/C8H11BrN2O2/c1-8(2,3)11-7(13)6(9)5(12)4-10-11/h4,12H,1-3H3
InChIKeyYNOGWJUTPGZOJT-UHFFFAOYSA-N
XLogP1.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one?
The IUPAC name of 4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one (CID 54718038) is 4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one.
What is the SMILES notation for 4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one?
The canonical SMILES for 4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one is CC(C)(C)n1ncc(O)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one?
The InChIKey is YNOGWJUTPGZOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O2/c1-8(2,3)11-7(13)6(9)5(12)4-10-11/h4,12H,1-3H3.
What are the key properties of 4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one?
4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one has a molecular weight of 247.09 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-tert-butyl-5-hydroxypyridazin-3-one is sourced from PubChem (CID 54718038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).