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

C13H14FN3O2 — CID 107113943

IUPAC2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(Cc2cccc(CN)c2F)n1
InChIInChI=1S/C13H14FN3O2/c1-19-11-5-6-12(18)17(16-11)8-10-4-2-3-9(7-15)13(10)14/h2-6H,7-8,15H2,1H3
InChIKeyFQAVOJOVQINHFO-UHFFFAOYSA-N
MW263.27 g/mol
LogP0.90
Rot. Bonds4

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

2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one (PubChem CID 107113943) has the molecular formula C13H14FN3O2 and a molecular weight of 263.27 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one.

Molecular Properties

Compound Name2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one
PubChem CID107113943
Molecular FormulaC13H14FN3O2
Molecular Weight263.27 g/mol
Exact Mass263.11
IUPAC Name2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one
SMILESCOc1ccc(=O)n(Cc2cccc(CN)c2F)n1
InChIInChI=1S/C13H14FN3O2/c1-19-11-5-6-12(18)17(16-11)8-10-4-2-3-9(7-15)13(10)14/h2-6H,7-8,15H2,1H3
InChIKeyFQAVOJOVQINHFO-UHFFFAOYSA-N
XLogP0.90
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one?
The IUPAC name of 2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one (CID 107113943) is 2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one.
What is the SMILES notation for 2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one?
The canonical SMILES for 2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one is COc1ccc(=O)n(Cc2cccc(CN)c2F)n1.
What is the InChIKey of 2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one?
The InChIKey is FQAVOJOVQINHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2/c1-19-11-5-6-12(18)17(16-11)8-10-4-2-3-9(7-15)13(10)14/h2-6H,7-8,15H2,1H3.
What are the key properties of 2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one?
2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one has a molecular weight of 263.27 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)-2-fluorophenyl]methyl]-6-methoxypyridazin-3-one is sourced from PubChem (CID 107113943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).