3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one

C12H13N3O — CID 70436853

IUPAC3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESNc1cccc(C=CC2=NNC(=O)CC2)c1
InChIInChI=1S/C12H13N3O/c13-10-3-1-2-9(8-10)4-5-11-6-7-12(16)15-14-11/h1-5,8H,6-7,13H2,(H,15,16)
InChIKeyJFOUFYKNGVRFLJ-UHFFFAOYSA-N
MW215.26 g/mol
LogP1.55
Rot. Bonds2

About 3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one

3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 70436853) has the molecular formula C12H13N3O and a molecular weight of 215.26 g/mol. Its IUPAC name is 3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID70436853
Molecular FormulaC12H13N3O
Molecular Weight215.26 g/mol
Exact Mass215.11
IUPAC Name3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one
SMILESNc1cccc(C=CC2=NNC(=O)CC2)c1
InChIInChI=1S/C12H13N3O/c13-10-3-1-2-9(8-10)4-5-11-6-7-12(16)15-14-11/h1-5,8H,6-7,13H2,(H,15,16)
InChIKeyJFOUFYKNGVRFLJ-UHFFFAOYSA-N
XLogP1.55
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.26
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one (CID 70436853) is 3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one is Nc1cccc(C=CC2=NNC(=O)CC2)c1.
What is the InChIKey of 3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is JFOUFYKNGVRFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O/c13-10-3-1-2-9(8-10)4-5-11-6-7-12(16)15-14-11/h1-5,8H,6-7,13H2,(H,15,16).
What are the key properties of 3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one?
3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 215.26 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-aminophenyl)ethenyl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 70436853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).