ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate

C16H16Cl2N4O3 — CID 10547974

IUPACethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate
SMILESCCOC(=O)C/C(Cn1ncc(Cl)c(Cl)c1=O)=N\Nc1ccccc1
InChIInChI=1S/C16H16Cl2N4O3/c1-2-25-14(23)8-12(21-20-11-6-4-3-5-7-11)10-22-16(24)15(18)13(17)9-19-22/h3-7,9,20H,2,8,10H2,1H3/b21-12+
InChIKeyYQKPDVGUFTYLFW-CIAFOILYSA-N
MW383.24 g/mol
LogP2.97
Rot. Bonds7

About ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate

ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate (PubChem CID 10547974) has the molecular formula C16H16Cl2N4O3 and a molecular weight of 383.24 g/mol. Its IUPAC name is ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate.

Molecular Properties

Compound Nameethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate
PubChem CID10547974
Molecular FormulaC16H16Cl2N4O3
Molecular Weight383.24 g/mol
Exact Mass382.06
IUPAC Nameethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate
SMILESCCOC(=O)C/C(Cn1ncc(Cl)c(Cl)c1=O)=N\Nc1ccccc1
InChIInChI=1S/C16H16Cl2N4O3/c1-2-25-14(23)8-12(21-20-11-6-4-3-5-7-11)10-22-16(24)15(18)13(17)9-19-22/h3-7,9,20H,2,8,10H2,1H3/b21-12+
InChIKeyYQKPDVGUFTYLFW-CIAFOILYSA-N
XLogP2.97
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate?
The IUPAC name of ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate (CID 10547974) is ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate.
What is the SMILES notation for ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate?
The canonical SMILES for ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate is CCOC(=O)C/C(Cn1ncc(Cl)c(Cl)c1=O)=N\Nc1ccccc1.
What is the InChIKey of ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate?
The InChIKey is YQKPDVGUFTYLFW-CIAFOILYSA-N. The full InChI is InChI=1S/C16H16Cl2N4O3/c1-2-25-14(23)8-12(21-20-11-6-4-3-5-7-11)10-22-16(24)15(18)13(17)9-19-22/h3-7,9,20H,2,8,10H2,1H3/b21-12+.
What are the key properties of ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate?
ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate has a molecular weight of 383.24 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3E)-4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-(phenylhydrazinylidene)butanoate is sourced from PubChem (CID 10547974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).