3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one

C13H13N3O — CID 54076854

IUPAC3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one
SMILESCc1cc(=O)[nH]nc1C=Cc1ccc(N)cc1
InChIInChI=1S/C13H13N3O/c1-9-8-13(17)16-15-12(9)7-4-10-2-5-11(14)6-3-10/h2-8H,14H2,1H3,(H,16,17)
InChIKeyMKHSTHIOMSVDJT-UHFFFAOYSA-N
MW227.27 g/mol
LogP1.83
Rot. Bonds2

About 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one

3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one (PubChem CID 54076854) has the molecular formula C13H13N3O and a molecular weight of 227.27 g/mol. Its IUPAC name is 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one
PubChem CID54076854
Molecular FormulaC13H13N3O
Molecular Weight227.27 g/mol
Exact Mass227.11
IUPAC Name3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one
SMILESCc1cc(=O)[nH]nc1C=Cc1ccc(N)cc1
InChIInChI=1S/C13H13N3O/c1-9-8-13(17)16-15-12(9)7-4-10-2-5-11(14)6-3-10/h2-8H,14H2,1H3,(H,16,17)
InChIKeyMKHSTHIOMSVDJT-UHFFFAOYSA-N
XLogP1.83
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.27
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-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 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one (CID 54076854) is 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one is Cc1cc(=O)[nH]nc1C=Cc1ccc(N)cc1.
What is the InChIKey of 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one?
The InChIKey is MKHSTHIOMSVDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O/c1-9-8-13(17)16-15-12(9)7-4-10-2-5-11(14)6-3-10/h2-8H,14H2,1H3,(H,16,17).
What are the key properties of 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one?
3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one has a molecular weight of 227.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminophenyl)ethenyl]-4-methyl-1H-pyridazin-6-one is sourced from PubChem (CID 54076854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).