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

C17H18N2O3 — CID 24750169

IUPACethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cnn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C17H18N2O3/c1-3-22-17(21)13(2)9-15-10-16(20)19(18-11-15)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3/b13-9+
InChIKeyOYDJQJJQILYFMZ-UKTHLTGXSA-N
MW298.34 g/mol
LogP2.26
Rot. Bonds5

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

ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate (PubChem CID 24750169) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate
PubChem CID24750169
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Nameethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/c1cnn(Cc2ccccc2)c(=O)c1
InChIInChI=1S/C17H18N2O3/c1-3-22-17(21)13(2)9-15-10-16(20)19(18-11-15)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3/b13-9+
InChIKeyOYDJQJJQILYFMZ-UKTHLTGXSA-N
XLogP2.26
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate (CID 24750169) is ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/c1cnn(Cc2ccccc2)c(=O)c1.
What is the InChIKey of ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate?
The InChIKey is OYDJQJJQILYFMZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-3-22-17(21)13(2)9-15-10-16(20)19(18-11-15)12-14-7-5-4-6-8-14/h4-11H,3,12H2,1-2H3/b13-9+.
What are the key properties of ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate?
ethyl (E)-3-(1-benzyl-6-oxopyridazin-4-yl)-2-methylprop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 2.26, 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)-2-methylprop-2-enoate is sourced from PubChem (CID 24750169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).