2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one

C18H13FN2O3 — CID 59849703

IUPAC2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=c1ccc(-c2ccc(F)cc2)nn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13FN2O3/c19-14-4-2-13(3-5-14)15-6-8-18(22)21(20-15)10-12-1-7-16-17(9-12)24-11-23-16/h1-9H,10-11H2
InChIKeyOBZWJIGXMWLOPT-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.83
Rot. Bonds3

About 2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one

2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one (PubChem CID 59849703) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one
PubChem CID59849703
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one
SMILESO=c1ccc(-c2ccc(F)cc2)nn1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C18H13FN2O3/c19-14-4-2-13(3-5-14)15-6-8-18(22)21(20-15)10-12-1-7-16-17(9-12)24-11-23-16/h1-9H,10-11H2
InChIKeyOBZWJIGXMWLOPT-UHFFFAOYSA-N
XLogP2.83
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one (CID 59849703) is 2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one is O=c1ccc(-c2ccc(F)cc2)nn1Cc1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one?
The InChIKey is OBZWJIGXMWLOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3/c19-14-4-2-13(3-5-14)15-6-8-18(22)21(20-15)10-12-1-7-16-17(9-12)24-11-23-16/h1-9H,10-11H2.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one?
2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 324.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethyl)-6-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 59849703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).