2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione

C12H12FN3O2 — CID 18070706

IUPAC2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione
SMILESNCc1ccc(F)c(Cn2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C12H12FN3O2/c13-10-2-1-8(6-14)5-9(10)7-16-12(18)4-3-11(17)15-16/h1-5H,6-7,14H2,(H,15,17)
InChIKeyITMIWWXQNCKFGV-UHFFFAOYSA-N
MW249.25 g/mol
LogP0.18
Rot. Bonds3

About 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione

2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione (PubChem CID 18070706) has the molecular formula C12H12FN3O2 and a molecular weight of 249.25 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione
PubChem CID18070706
Molecular FormulaC12H12FN3O2
Molecular Weight249.25 g/mol
Exact Mass249.09
IUPAC Name2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione
SMILESNCc1ccc(F)c(Cn2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C12H12FN3O2/c13-10-2-1-8(6-14)5-9(10)7-16-12(18)4-3-11(17)15-16/h1-5H,6-7,14H2,(H,15,17)
InChIKeyITMIWWXQNCKFGV-UHFFFAOYSA-N
XLogP0.18
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione (CID 18070706) is 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione is NCc1ccc(F)c(Cn2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione?
The InChIKey is ITMIWWXQNCKFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2/c13-10-2-1-8(6-14)5-9(10)7-16-12(18)4-3-11(17)15-16/h1-5H,6-7,14H2,(H,15,17).
What are the key properties of 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione?
2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione has a molecular weight of 249.25 g/mol, XLogP of 0.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-2-fluorophenyl]methyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 18070706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).