methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate

C13H16N2O5 — CID 101403450

IUPACmethyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate
SMILESCCOC(=O)/C=C/c1cnn(CCC(=O)OC)c(=O)c1
InChIInChI=1S/C13H16N2O5/c1-3-20-13(18)5-4-10-8-11(16)15(14-9-10)7-6-12(17)19-2/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+
InChIKeyJUAQQQMSQQCFDN-SNAWJCMRSA-N
MW280.28 g/mol
LogP0.38
Rot. Bonds6

About methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate

methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate (PubChem CID 101403450) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate
PubChem CID101403450
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Namemethyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate
SMILESCCOC(=O)/C=C/c1cnn(CCC(=O)OC)c(=O)c1
InChIInChI=1S/C13H16N2O5/c1-3-20-13(18)5-4-10-8-11(16)15(14-9-10)7-6-12(17)19-2/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+
InChIKeyJUAQQQMSQQCFDN-SNAWJCMRSA-N
XLogP0.38
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate (CID 101403450) is methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate is CCOC(=O)/C=C/c1cnn(CCC(=O)OC)c(=O)c1.
What is the InChIKey of methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate?
The InChIKey is JUAQQQMSQQCFDN-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-3-20-13(18)5-4-10-8-11(16)15(14-9-10)7-6-12(17)19-2/h4-5,8-9H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate?
methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate has a molecular weight of 280.28 g/mol, XLogP of 0.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-6-oxopyridazin-1-yl]propanoate is sourced from PubChem (CID 101403450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).