ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate

C10H12N2O4 — CID 63899092

IUPACethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate
SMILESCCOC(=O)CC(=O)Cn1ncccc1=O
InChIInChI=1S/C10H12N2O4/c1-2-16-10(15)6-8(13)7-12-9(14)4-3-5-11-12/h3-5H,2,6-7H2,1H3
InChIKeyNEZGAAUECSOENR-UHFFFAOYSA-N
MW224.22 g/mol
LogP-0.23
Rot. Bonds5

About ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate

ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate (PubChem CID 63899092) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate
PubChem CID63899092
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Nameethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate
SMILESCCOC(=O)CC(=O)Cn1ncccc1=O
InChIInChI=1S/C10H12N2O4/c1-2-16-10(15)6-8(13)7-12-9(14)4-3-5-11-12/h3-5H,2,6-7H2,1H3
InChIKeyNEZGAAUECSOENR-UHFFFAOYSA-N
XLogP-0.23
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate?
The IUPAC name of ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate (CID 63899092) is ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate?
The canonical SMILES for ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate is CCOC(=O)CC(=O)Cn1ncccc1=O.
What is the InChIKey of ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate?
The InChIKey is NEZGAAUECSOENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-2-16-10(15)6-8(13)7-12-9(14)4-3-5-11-12/h3-5H,2,6-7H2,1H3.
What are the key properties of ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate?
ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate has a molecular weight of 224.22 g/mol, XLogP of -0.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(6-oxopyridazin-1-yl)butanoate is sourced from PubChem (CID 63899092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).