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

C11H12N2O5 — CID 24749929

IUPACdimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OC
InChIInChI=1S/C11H12N2O5/c1-13-9(14)5-7(6-12-13)4-8(10(15)17-2)11(16)18-3/h4-6H,1-3H3
InChIKeyBQJYFUZEIMYQOI-UHFFFAOYSA-N
MW252.23 g/mol
LogP-0.49
Rot. Bonds3

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

dimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate (PubChem CID 24749929) has the molecular formula C11H12N2O5 and a molecular weight of 252.23 g/mol. Its IUPAC name is dimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
PubChem CID24749929
Molecular FormulaC11H12N2O5
Molecular Weight252.23 g/mol
Exact Mass252.07
IUPAC Namedimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate
SMILESCOC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OC
InChIInChI=1S/C11H12N2O5/c1-13-9(14)5-7(6-12-13)4-8(10(15)17-2)11(16)18-3/h4-6H,1-3H3
InChIKeyBQJYFUZEIMYQOI-UHFFFAOYSA-N
XLogP-0.49
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.23
LogP ≤ 5-0.49
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-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The IUPAC name of dimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate (CID 24749929) is dimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The canonical SMILES for dimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate is COC(=O)C(=Cc1cnn(C)c(=O)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
The InChIKey is BQJYFUZEIMYQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5/c1-13-9(14)5-7(6-12-13)4-8(10(15)17-2)11(16)18-3/h4-6H,1-3H3.
What are the key properties of dimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate?
dimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate has a molecular weight of 252.23 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1-methyl-6-oxopyridazin-4-yl)methylidene]propanedioate is sourced from PubChem (CID 24749929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).