5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one

C9H7BrN2OS — CID 117106433

IUPAC5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one
SMILESCc1ccc(-c2cc(Br)c(=O)[nH]n2)s1
InChIInChI=1S/C9H7BrN2OS/c1-5-2-3-8(14-5)7-4-6(10)9(13)12-11-7/h2-4H,1H3,(H,12,13)
InChIKeyZTMIRSULPYBCAX-UHFFFAOYSA-N
MW271.14 g/mol
LogP2.57
Rot. Bonds1

About 5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one

5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one (PubChem CID 117106433) has the molecular formula C9H7BrN2OS and a molecular weight of 271.14 g/mol. Its IUPAC name is 5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one
PubChem CID117106433
Molecular FormulaC9H7BrN2OS
Molecular Weight271.14 g/mol
Exact Mass269.95
IUPAC Name5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one
SMILESCc1ccc(-c2cc(Br)c(=O)[nH]n2)s1
InChIInChI=1S/C9H7BrN2OS/c1-5-2-3-8(14-5)7-4-6(10)9(13)12-11-7/h2-4H,1H3,(H,12,13)
InChIKeyZTMIRSULPYBCAX-UHFFFAOYSA-N
XLogP2.57
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.14
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one?
The IUPAC name of 5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one (CID 117106433) is 5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one?
The canonical SMILES for 5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one is Cc1ccc(-c2cc(Br)c(=O)[nH]n2)s1.
What is the InChIKey of 5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one?
The InChIKey is ZTMIRSULPYBCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2OS/c1-5-2-3-8(14-5)7-4-6(10)9(13)12-11-7/h2-4H,1H3,(H,12,13).
What are the key properties of 5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one?
5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one has a molecular weight of 271.14 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(5-methylthiophen-2-yl)-1H-pyridazin-6-one is sourced from PubChem (CID 117106433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).