4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one

C9H6Br2N2OS — CID 114386335

IUPAC4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1Cc1ccsc1
InChIInChI=1S/C9H6Br2N2OS/c10-7-3-12-13(9(14)8(7)11)4-6-1-2-15-5-6/h1-3,5H,4H2
InChIKeyPZVVFYDELXYTKR-UHFFFAOYSA-N
MW350.04 g/mol
LogP2.88
Rot. Bonds2

About 4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one

4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one (PubChem CID 114386335) has the molecular formula C9H6Br2N2OS and a molecular weight of 350.04 g/mol. Its IUPAC name is 4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one
PubChem CID114386335
Molecular FormulaC9H6Br2N2OS
Molecular Weight350.04 g/mol
Exact Mass347.86
IUPAC Name4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one
SMILESO=c1c(Br)c(Br)cnn1Cc1ccsc1
InChIInChI=1S/C9H6Br2N2OS/c10-7-3-12-13(9(14)8(7)11)4-6-1-2-15-5-6/h1-3,5H,4H2
InChIKeyPZVVFYDELXYTKR-UHFFFAOYSA-N
XLogP2.88
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.04
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one (CID 114386335) is 4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one is O=c1c(Br)c(Br)cnn1Cc1ccsc1.
What is the InChIKey of 4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one?
The InChIKey is PZVVFYDELXYTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2N2OS/c10-7-3-12-13(9(14)8(7)11)4-6-1-2-15-5-6/h1-3,5H,4H2.
What are the key properties of 4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one?
4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one has a molecular weight of 350.04 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(thiophen-3-ylmethyl)pyridazin-3-one is sourced from PubChem (CID 114386335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).