2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one

C13H14FN3O — CID 63289759

IUPAC2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2ccc(F)cc2CN)n1
InChIInChI=1S/C13H14FN3O/c1-9-2-5-13(18)17(16-9)8-10-3-4-12(14)6-11(10)7-15/h2-6H,7-8,15H2,1H3
InChIKeyVXPOONKUOGXNSE-UHFFFAOYSA-N
MW247.27 g/mol
LogP1.20
Rot. Bonds3

About 2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one

2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one (PubChem CID 63289759) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one
PubChem CID63289759
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2ccc(F)cc2CN)n1
InChIInChI=1S/C13H14FN3O/c1-9-2-5-13(18)17(16-9)8-10-3-4-12(14)6-11(10)7-15/h2-6H,7-8,15H2,1H3
InChIKeyVXPOONKUOGXNSE-UHFFFAOYSA-N
XLogP1.20
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one (CID 63289759) is 2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(Cc2ccc(F)cc2CN)n1.
What is the InChIKey of 2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one?
The InChIKey is VXPOONKUOGXNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-9-2-5-13(18)17(16-9)8-10-3-4-12(14)6-11(10)7-15/h2-6H,7-8,15H2,1H3.
What are the key properties of 2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one?
2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one has a molecular weight of 247.27 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-4-fluorophenyl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 63289759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).