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

C13H16N2O5 — CID 24750398

IUPACdiethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OCC
InChIInChI=1S/C13H16N2O5/c1-4-19-12(17)10(13(18)20-5-2)6-9-7-11(16)15(3)14-8-9/h6-8H,4-5H2,1-3H3
InChIKeyMRVQVPCAQDNSBB-UHFFFAOYSA-N
MW280.28 g/mol
LogP0.29
Rot. Bonds5

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

diethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate (PubChem CID 24750398) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is diethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
PubChem CID24750398
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namediethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCCOC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OCC
InChIInChI=1S/C13H16N2O5/c1-4-19-12(17)10(13(18)20-5-2)6-9-7-11(16)15(3)14-8-9/h6-8H,4-5H2,1-3H3
InChIKeyMRVQVPCAQDNSBB-UHFFFAOYSA-N
XLogP0.29
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.29
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-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate (CID 24750398) is diethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate is CCOC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The InChIKey is MRVQVPCAQDNSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-4-19-12(17)10(13(18)20-5-2)6-9-7-11(16)15(3)14-8-9/h6-8H,4-5H2,1-3H3.
What are the key properties of diethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
diethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate has a molecular weight of 280.28 g/mol, XLogP of 0.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24750398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).