ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate

C16H16N2O3 — CID 24750056

IUPACethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C16H16N2O3/c1-2-21-16(20)9-8-14-10-15(19)18(17-11-14)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3/b9-8+
InChIKeyCJHYPUQWSFEYPQ-CMDGGOBGSA-N
MW284.32 g/mol
LogP1.87
Rot. Bonds5

About ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate

ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate (PubChem CID 24750056) has the molecular formula C16H16N2O3 and a molecular weight of 284.32 g/mol. Its IUPAC name is ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate
PubChem CID24750056
Molecular FormulaC16H16N2O3
Molecular Weight284.32 g/mol
Exact Mass284.12
IUPAC Nameethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1cnn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C16H16N2O3/c1-2-21-16(20)9-8-14-10-15(19)18(17-11-14)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3/b9-8+
InChIKeyCJHYPUQWSFEYPQ-CMDGGOBGSA-N
XLogP1.87
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-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)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate (CID 24750056) is ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate is CCOC(=O)/C=C/c1cnn(Cc2ccccc2)c(=O)c1.
What is the InChIKey of ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate?
The InChIKey is CJHYPUQWSFEYPQ-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-2-21-16(20)9-8-14-10-15(19)18(17-11-14)12-13-6-4-3-5-7-13/h3-11H,2,12H2,1H3/b9-8+.
What are the key properties of ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate?
ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate has a molecular weight of 284.32 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)prop-2-enoate is sourced from PubChem (CID 24750056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).