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

C11H10FN3O2 — CID 112646274

IUPAC2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione
SMILESNc1cc(F)cc(Cn2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C11H10FN3O2/c12-8-3-7(4-9(13)5-8)6-15-11(17)2-1-10(16)14-15/h1-5H,6,13H2,(H,14,16)
InChIKeyBBZNTCWTXLGXMY-UHFFFAOYSA-N
MW235.22 g/mol
LogP0.31
Rot. Bonds2

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

2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione (PubChem CID 112646274) has the molecular formula C11H10FN3O2 and a molecular weight of 235.22 g/mol. Its IUPAC name is 2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione
PubChem CID112646274
Molecular FormulaC11H10FN3O2
Molecular Weight235.22 g/mol
Exact Mass235.08
IUPAC Name2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione
SMILESNc1cc(F)cc(Cn2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C11H10FN3O2/c12-8-3-7(4-9(13)5-8)6-15-11(17)2-1-10(16)14-15/h1-5H,6,13H2,(H,14,16)
InChIKeyBBZNTCWTXLGXMY-UHFFFAOYSA-N
XLogP0.31
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-amino-5-fluorophenyl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
CID 112646337
2-[[2-(aminomethyl)-4-pyridinyl]methyl]-1H-pyridazine-3,6-dione
CID 63888669
3-[(3-amino-5-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 112646261
2-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile
CID 114014242
2-[[4-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-2,5-dimethylphenyl]methyl]-1H-pyridazine-3,6-dione
CID 3495098
2-[[4-(aminomethyl)-3-methoxyphenyl]methyl]-1H-pyridazine-3,6-dione
CID 106785880
1-[(3-amino-5-fluorophenyl)methyl]pyrrole-2-carbonitrile
CID 114650238
3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzenecarbothioamide
CID 24695316
3-[(3-amino-5-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-one
CID 112646342
2-[(3-amino-2-methylphenyl)methyl]-1H-pyridazine-3,6-dione
CID 43509204
2-[(3-amino-5-fluorophenyl)methyl]-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 112646378
3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-fluoroaniline
CID 112645902

Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione (CID 112646274) is 2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione is Nc1cc(F)cc(Cn2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of 2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione?
The InChIKey is BBZNTCWTXLGXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FN3O2/c12-8-3-7(4-9(13)5-8)6-15-11(17)2-1-10(16)14-15/h1-5H,6,13H2,(H,14,16).
What are the key properties of 2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione?
2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione has a molecular weight of 235.22 g/mol, XLogP of 0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-5-fluorophenyl)methyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 112646274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).