ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate

C10H12N2O3 — CID 80546653

IUPACethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1ncccc1=O
InChIInChI=1S/C10H12N2O3/c1-2-15-10(14)6-4-8-12-9(13)5-3-7-11-12/h3-7H,2,8H2,1H3/b6-4+
InChIKeyGDVAUJBBMROEJK-GQCTYLIASA-N
MW208.22 g/mol
LogP0.36
Rot. Bonds4

About ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate

ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate (PubChem CID 80546653) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate
PubChem CID80546653
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Nameethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1ncccc1=O
InChIInChI=1S/C10H12N2O3/c1-2-15-10(14)6-4-8-12-9(13)5-3-7-11-12/h3-7H,2,8H2,1H3/b6-4+
InChIKeyGDVAUJBBMROEJK-GQCTYLIASA-N
XLogP0.36
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate 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 (E)-4-(6-oxopyridazin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate (CID 80546653) is ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1ncccc1=O.
What is the InChIKey of ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate?
The InChIKey is GDVAUJBBMROEJK-GQCTYLIASA-N. The full InChI is InChI=1S/C10H12N2O3/c1-2-15-10(14)6-4-8-12-9(13)5-3-7-11-12/h3-7H,2,8H2,1H3/b6-4+.
What are the key properties of ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate?
ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate has a molecular weight of 208.22 g/mol, XLogP of 0.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(6-oxopyridazin-1-yl)but-2-enoate is sourced from PubChem (CID 80546653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).