2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one

C13H12N2O4 — CID 175857214

IUPAC2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one
SMILESCOc1cc(-n2nc(C)ccc2=O)cc2c1OCO2
InChIInChI=1S/C13H12N2O4/c1-8-3-4-12(16)15(14-8)9-5-10(17-2)13-11(6-9)18-7-19-13/h3-6H,7H2,1-2H3
InChIKeyKNPAGRFNYJNYAW-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.28
Rot. Bonds2

About 2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one

2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one (PubChem CID 175857214) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one
PubChem CID175857214
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one
SMILESCOc1cc(-n2nc(C)ccc2=O)cc2c1OCO2
InChIInChI=1S/C13H12N2O4/c1-8-3-4-12(16)15(14-8)9-5-10(17-2)13-11(6-9)18-7-19-13/h3-6H,7H2,1-2H3
InChIKeyKNPAGRFNYJNYAW-UHFFFAOYSA-N
XLogP1.28
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one?
The IUPAC name of 2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one (CID 175857214) is 2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one is COc1cc(-n2nc(C)ccc2=O)cc2c1OCO2.
What is the InChIKey of 2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one?
The InChIKey is KNPAGRFNYJNYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-8-3-4-12(16)15(14-8)9-5-10(17-2)13-11(6-9)18-7-19-13/h3-6H,7H2,1-2H3.
What are the key properties of 2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one?
2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one has a molecular weight of 260.25 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-1,3-benzodioxol-5-yl)-6-methylpyridazin-3-one is sourced from PubChem (CID 175857214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).