2-benzyl-5-iodopyridazin-3-one

C11H9IN2O — CID 46942145

IUPAC2-benzyl-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1ccccc1
InChIInChI=1S/C11H9IN2O/c12-10-6-11(15)14(13-7-10)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyLLOBDGYMMSDMEV-UHFFFAOYSA-N
MW312.11 g/mol
LogP1.90
Rot. Bonds2

About 2-benzyl-5-iodopyridazin-3-one

2-benzyl-5-iodopyridazin-3-one (PubChem CID 46942145) has the molecular formula C11H9IN2O and a molecular weight of 312.11 g/mol. Its IUPAC name is 2-benzyl-5-iodopyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-5-iodopyridazin-3-one
PubChem CID46942145
Molecular FormulaC11H9IN2O
Molecular Weight312.11 g/mol
Exact Mass311.98
IUPAC Name2-benzyl-5-iodopyridazin-3-one
SMILESO=c1cc(I)cnn1Cc1ccccc1
InChIInChI=1S/C11H9IN2O/c12-10-6-11(15)14(13-7-10)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyLLOBDGYMMSDMEV-UHFFFAOYSA-N
XLogP1.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.11
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-benzyl-5-iodopyridazin-3-one 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-benzyl-5-iodopyridazin-3-one?
The IUPAC name of 2-benzyl-5-iodopyridazin-3-one (CID 46942145) is 2-benzyl-5-iodopyridazin-3-one.
What is the SMILES notation for 2-benzyl-5-iodopyridazin-3-one?
The canonical SMILES for 2-benzyl-5-iodopyridazin-3-one is O=c1cc(I)cnn1Cc1ccccc1.
What is the InChIKey of 2-benzyl-5-iodopyridazin-3-one?
The InChIKey is LLOBDGYMMSDMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9IN2O/c12-10-6-11(15)14(13-7-10)8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-benzyl-5-iodopyridazin-3-one?
2-benzyl-5-iodopyridazin-3-one has a molecular weight of 312.11 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-iodopyridazin-3-one is sourced from PubChem (CID 46942145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).