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

C17H16N2O5 — CID 24748771

IUPACdimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OC
InChIInChI=1S/C17H16N2O5/c1-23-16(21)14(17(22)24-2)8-13-9-15(20)19(18-10-13)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyCRJZCOVSSBJWKY-UHFFFAOYSA-N
MW328.32 g/mol
LogP1.02
Rot. Bonds5

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

dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate (PubChem CID 24748771) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
PubChem CID24748771
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Namedimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OC
InChIInChI=1S/C17H16N2O5/c1-23-16(21)14(17(22)24-2)8-13-9-15(20)19(18-10-13)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyCRJZCOVSSBJWKY-UHFFFAOYSA-N
XLogP1.02
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 51.02
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 dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate (CID 24748771) is dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate is COC(=O)C(=Cc1cnn(Cc2ccccc2)c(=O)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The InChIKey is CRJZCOVSSBJWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-23-16(21)14(17(22)24-2)8-13-9-15(20)19(18-10-13)11-12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate has a molecular weight of 328.32 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1-benzyl-6-oxopyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24748771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).