ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate

C11H14N2O4 — CID 105061530

IUPACethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1nc(OC)ccc1=O
InChIInChI=1S/C11H14N2O4/c1-3-17-11(15)5-4-8-13-10(14)7-6-9(12-13)16-2/h4-7H,3,8H2,1-2H3/b5-4+
InChIKeyWBWHFNSEBLEDDL-SNAWJCMRSA-N
MW238.24 g/mol
LogP0.37
Rot. Bonds5

About ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate

ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate (PubChem CID 105061530) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate
PubChem CID105061530
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Nameethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/Cn1nc(OC)ccc1=O
InChIInChI=1S/C11H14N2O4/c1-3-17-11(15)5-4-8-13-10(14)7-6-9(12-13)16-2/h4-7H,3,8H2,1-2H3/b5-4+
InChIKeyWBWHFNSEBLEDDL-SNAWJCMRSA-N
XLogP0.37
TPSA70.42 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 ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate (CID 105061530) is ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate is CCOC(=O)/C=C/Cn1nc(OC)ccc1=O.
What is the InChIKey of ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate?
The InChIKey is WBWHFNSEBLEDDL-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-3-17-11(15)5-4-8-13-10(14)7-6-9(12-13)16-2/h4-7H,3,8H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate?
ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate has a molecular weight of 238.24 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(3-methoxy-6-oxopyridazin-1-yl)but-2-enoate is sourced from PubChem (CID 105061530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).