3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile

C12H8FN3O2 — CID 24697919

IUPAC3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Cn2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C12H8FN3O2/c13-10-2-1-8(6-14)5-9(10)7-16-12(18)4-3-11(17)15-16/h1-5H,7H2,(H,15,17)
InChIKeyWHYDERIGCQJCIN-UHFFFAOYSA-N
MW245.21 g/mol
LogP0.60
Rot. Bonds2

About 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile

3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile (PubChem CID 24697919) has the molecular formula C12H8FN3O2 and a molecular weight of 245.21 g/mol. Its IUPAC name is 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile
PubChem CID24697919
Molecular FormulaC12H8FN3O2
Molecular Weight245.21 g/mol
Exact Mass245.06
IUPAC Name3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(Cn2[nH]c(=O)ccc2=O)c1
InChIInChI=1S/C12H8FN3O2/c13-10-2-1-8(6-14)5-9(10)7-16-12(18)4-3-11(17)15-16/h1-5H,7H2,(H,15,17)
InChIKeyWHYDERIGCQJCIN-UHFFFAOYSA-N
XLogP0.60
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile 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 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile (CID 24697919) is 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(Cn2[nH]c(=O)ccc2=O)c1.
What is the InChIKey of 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile?
The InChIKey is WHYDERIGCQJCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2/c13-10-2-1-8(6-14)5-9(10)7-16-12(18)4-3-11(17)15-16/h1-5H,7H2,(H,15,17).
What are the key properties of 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile?
3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile has a molecular weight of 245.21 g/mol, XLogP of 0.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,6-dioxo-1H-pyridazin-2-yl)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 24697919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).