5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one

C13H12N2O4 — CID 157011122

IUPAC5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one
SMILESCOc1cc2c(cc1-c1cc(C)n[nH]c1=O)OCO2
InChIInChI=1S/C13H12N2O4/c1-7-3-9(13(16)15-14-7)8-4-11-12(19-6-18-11)5-10(8)17-2/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyMPTUALBPLLUSOW-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.48
Rot. Bonds2

About 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one

5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one (PubChem CID 157011122) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one
PubChem CID157011122
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one
SMILESCOc1cc2c(cc1-c1cc(C)n[nH]c1=O)OCO2
InChIInChI=1S/C13H12N2O4/c1-7-3-9(13(16)15-14-7)8-4-11-12(19-6-18-11)5-10(8)17-2/h3-5H,6H2,1-2H3,(H,15,16)
InChIKeyMPTUALBPLLUSOW-UHFFFAOYSA-N
XLogP1.48
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6-methoxy-1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-amine
CID 163306861
5-(3-tert-butyl-4-methoxyphenyl)-3-methyl-1H-pyridazin-6-one
CID 170985844
3-fluoro-4-(6-methoxy-1,3-benzodioxol-5-yl)pyridine
CID 163311853
3-(6-methoxy-1,3-benzodioxol-5-yl)pyridin-4-amine
CID 162632386
5-(6-methoxy-1,3-benzodioxol-5-yl)pyrimidin-2-amine
CID 163307237
2-(6-methoxy-1,3-benzodioxol-5-yl)-1-propan-2-ylimidazole
CID 162638690
5-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1H-pyrazol-3-amine
CID 117369983
5-(6-methoxy-1,3-benzodioxol-5-yl)-1-methylpyrazole
CID 162636292
6-(6-methoxy-1,3-benzodioxol-5-yl)-N,N-dimethylpyrazine-2-carboxamide
CID 162625904
7-[2-(6-methoxy-1,3-benzodioxol-5-yl)imidazol-1-yl]-3,4-dihydro-2H-isoquinolin-1-one
CID 138380939
4,5,6-trimethoxy-18,20-dioxa-11-azapentacyclo[13.7.0.02,7.09,13.017,21]docosa-1(22),2,4,6,8,13,15,17(21)-octaene-10,12-dione
CID 77461232
4-(6-methoxy-1,3-benzodioxol-5-yl)-7-methylthieno[3,2-d]pyrimidine
CID 157016098

Frequently Asked Questions

What is the IUPAC name of 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one?
The IUPAC name of 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one (CID 157011122) is 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one?
The canonical SMILES for 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one is COc1cc2c(cc1-c1cc(C)n[nH]c1=O)OCO2.
What is the InChIKey of 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one?
The InChIKey is MPTUALBPLLUSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-7-3-9(13(16)15-14-7)8-4-11-12(19-6-18-11)5-10(8)17-2/h3-5H,6H2,1-2H3,(H,15,16).
What are the key properties of 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one?
5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one has a molecular weight of 260.25 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-methoxy-1,3-benzodioxol-5-yl)-3-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 157011122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).