ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate

C11H14N2O4 — CID 106548802

IUPACethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H14N2O4/c1-3-17-11(16)5-9(14)7-13-10(15)4-8(2)6-12-13/h4,6H,3,5,7H2,1-2H3
InChIKeyBBRSWUAFHXTJCP-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.07
Rot. Bonds5

About ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate

ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate (PubChem CID 106548802) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate
PubChem CID106548802
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1ncc(C)cc1=O
InChIInChI=1S/C11H14N2O4/c1-3-17-11(16)5-9(14)7-13-10(15)4-8(2)6-12-13/h4,6H,3,5,7H2,1-2H3
InChIKeyBBRSWUAFHXTJCP-UHFFFAOYSA-N
XLogP0.07
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-(4,5-dichloro-6-oxopyridazin-1-yl)-3-oxobutanoate
CID 10827537
Ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate
CID 63899092
Ethyl 2,2-dimethyl-3-oxo-4-(6-oxopyridazin-1-yl)butanoate
CID 104049529
Methyl 4-(4-methyl-6-oxopyridazin-1-yl)butanoate
CID 106548425
Ethyl 2,2-dimethyl-4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate
CID 106548790
Ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 114396058
Ethyl 4-[4-(dimethylamino)-6-oxopyridazin-1-yl]-2,2-dimethyl-3-oxobutanoate
CID 114396059
Ethyl 4-[4-[ethyl(methyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 114396186
Ethyl 4-[4-(diethylamino)-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 114396228
Ethyl 4-[4-[methyl(propyl)amino]-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 114396270

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate (CID 106548802) is ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1ncc(C)cc1=O.
What is the InChIKey of ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate?
The InChIKey is BBRSWUAFHXTJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-17-11(16)5-9(14)7-13-10(15)4-8(2)6-12-13/h4,6H,3,5,7H2,1-2H3.
What are the key properties of ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate?
ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate has a molecular weight of 238.24 g/mol, XLogP of 0.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methyl-6-oxopyridazin-1-yl)-3-oxobutanoate is sourced from PubChem (CID 106548802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).