3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one

C13H8N4O4 — CID 91895139

IUPAC3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2nc(-c3ccc4c(c3)OCO4)no2)n[nH]1
InChIInChI=1S/C13H8N4O4/c18-11-4-2-8(15-16-11)13-14-12(17-21-13)7-1-3-9-10(5-7)20-6-19-9/h1-5H,6H2,(H,16,18)
InChIKeyZRWJSOJLXJYTHV-UHFFFAOYSA-N
MW284.23 g/mol
LogP1.22
Rot. Bonds2

About 3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one

3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one (PubChem CID 91895139) has the molecular formula C13H8N4O4 and a molecular weight of 284.23 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one
PubChem CID91895139
Molecular FormulaC13H8N4O4
Molecular Weight284.23 g/mol
Exact Mass284.05
IUPAC Name3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one
SMILESO=c1ccc(-c2nc(-c3ccc4c(c3)OCO4)no2)n[nH]1
InChIInChI=1S/C13H8N4O4/c18-11-4-2-8(15-16-11)13-14-12(17-21-13)7-1-3-9-10(5-7)20-6-19-9/h1-5H,6H2,(H,16,18)
InChIKeyZRWJSOJLXJYTHV-UHFFFAOYSA-N
XLogP1.22
TPSA103.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-benzodioxol-5-yl)-5-(5-cyclopropyl-1H-pyrazol-3-yl)-1,2,4-oxadiazole
CID 16824633
3-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one
CID 94069176
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
3-(1,3-benzodioxol-5-yl)-5-(1-methyl-5-nitropyrazol-3-yl)-1,2,4-oxadiazole
CID 17052747
3-(1,3-benzodioxol-5-yl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1,2,4-oxadiazole
CID 91917216
3-(1,3-benzodioxol-5-yl)-5-[3-(4-butoxyphenyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazole
CID 53022148
3-(1,3-benzodioxol-5-yl)-5-(2-chlorophenyl)-1,2,4-oxadiazole
CID 6459267
4-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-2-phenylphthalazin-1-one
CID 50928243
5-(1,3-benzodioxol-5-yl)-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 5298146
5-[5-(1,3-benzodioxol-5-yl)-1H-pyrazol-4-yl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 166220123
3-(1,3-benzodioxol-5-yl)-5-(4-chloro-3-nitrophenyl)-1,2,4-oxadiazole
CID 5301187
5-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]piperidin-2-one
CID 156589446

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one (CID 91895139) is 3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one is O=c1ccc(-c2nc(-c3ccc4c(c3)OCO4)no2)n[nH]1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one?
The InChIKey is ZRWJSOJLXJYTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O4/c18-11-4-2-8(15-16-11)13-14-12(17-21-13)7-1-3-9-10(5-7)20-6-19-9/h1-5H,6H2,(H,16,18).
What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one?
3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one has a molecular weight of 284.23 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 91895139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).