2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one

C12H9Cl2N3O — CID 70696343

IUPAC2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one
SMILESNc1ccc(/C=C/n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C12H9Cl2N3O/c13-10-7-16-17(12(18)11(10)14)6-5-8-1-3-9(15)4-2-8/h1-7H,15H2/b6-5+
InChIKeyQDDGSXVEWWLWBZ-AATRIKPKSA-N
MW282.13 g/mol
LogP2.76
Rot. Bonds2

About 2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one

2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one (PubChem CID 70696343) has the molecular formula C12H9Cl2N3O and a molecular weight of 282.13 g/mol. Its IUPAC name is 2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one
PubChem CID70696343
Molecular FormulaC12H9Cl2N3O
Molecular Weight282.13 g/mol
Exact Mass281.01
IUPAC Name2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one
SMILESNc1ccc(/C=C/n2ncc(Cl)c(Cl)c2=O)cc1
InChIInChI=1S/C12H9Cl2N3O/c13-10-7-16-17(12(18)11(10)14)6-5-8-1-3-9(15)4-2-8/h1-7H,15H2/b6-5+
InChIKeyQDDGSXVEWWLWBZ-AATRIKPKSA-N
XLogP2.76
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one (CID 70696343) is 2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one is Nc1ccc(/C=C/n2ncc(Cl)c(Cl)c2=O)cc1.
What is the InChIKey of 2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one?
The InChIKey is QDDGSXVEWWLWBZ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H9Cl2N3O/c13-10-7-16-17(12(18)11(10)14)6-5-8-1-3-9(15)4-2-8/h1-7H,15H2/b6-5+.
What are the key properties of 2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one?
2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one has a molecular weight of 282.13 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-aminophenyl)ethenyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 70696343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).