diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate

C19H20N2O5 — CID 24749932

IUPACdiethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OCC
InChIInChI=1S/C19H20N2O5/c1-3-25-18(23)16(19(24)26-4-2)10-15-11-17(22)21(20-12-15)13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3
InChIKeyXQDAWPSBEKHQTJ-UHFFFAOYSA-N
MW356.38 g/mol
LogP1.80
Rot. Bonds7

About diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate

diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate (PubChem CID 24749932) has the molecular formula C19H20N2O5 and a molecular weight of 356.38 g/mol. Its IUPAC name is diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
PubChem CID24749932
Molecular FormulaC19H20N2O5
Molecular Weight356.38 g/mol
Exact Mass356.14
IUPAC Namediethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OCC
InChIInChI=1S/C19H20N2O5/c1-3-25-18(23)16(19(24)26-4-2)10-15-11-17(22)21(20-12-15)13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3
InChIKeyXQDAWPSBEKHQTJ-UHFFFAOYSA-N
XLogP1.80
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate (CID 24749932) is diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate is CCOC(=O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The InChIKey is XQDAWPSBEKHQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O5/c1-3-25-18(23)16(19(24)26-4-2)10-15-11-17(22)21(20-12-15)13-14-8-6-5-7-9-14/h5-12H,3-4,13H2,1-2H3.
What are the key properties of diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate has a molecular weight of 356.38 g/mol, XLogP of 1.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24749932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).