ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate

C10H14N2O4 — CID 22987117

IUPACethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(=O)[nH]n1
InChIInChI=1S/C10H14N2O4/c1-2-15-10(14)4-3-7-16-9-6-5-8(13)11-12-9/h5-6H,2-4,7H2,1H3,(H,11,13)
InChIKeyQWGSDTSSZWSIRE-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.49
Rot. Bonds6

About ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate

ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate (PubChem CID 22987117) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate
PubChem CID22987117
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Nameethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate
SMILESCCOC(=O)CCCOc1ccc(=O)[nH]n1
InChIInChI=1S/C10H14N2O4/c1-2-15-10(14)4-3-7-16-9-6-5-8(13)11-12-9/h5-6H,2-4,7H2,1H3,(H,11,13)
InChIKeyQWGSDTSSZWSIRE-UHFFFAOYSA-N
XLogP0.49
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(5-methyl-2-pyridinyl)oxy]butanoate
CID 58878874
ethyl 2-[(6-oxo-1H-pyridazin-3-yl)oxy]propanoate
CID 134102292
ethyl 4-[(2-amino-3-pyridinyl)oxy]butanoate
CID 18796228
ethyl 4-(2-bromophenoxy)butanoate
CID 15070114
ethyl 4-[(2-oxo-1H-quinoxalin-6-yl)oxy]butanoate
CID 19849123
2-(4-ethoxy-4-oxobutoxy)benzoic acid
CID 139610129
ethyl 4-[7-(4-ethoxy-4-oxobutoxy)-3,6,10,11-tetrapentoxytriphenylen-2-yl]oxybutanoate
CID 86346201
ethyl 4-(4-chloro-2-methylphenoxy)butanoate
CID 25286
ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
CID 143753454
diethyl hexanedioate
CID 160747628
5-(4-ethoxy-4-oxobutoxy)pyridine-2-carboxylic acid
CID 156739390
ethyl 4-(2-amino-4-fluorophenoxy)butanoate
CID 19742044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate?
The IUPAC name of ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate (CID 22987117) is ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate.
What is the SMILES notation for ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate?
The canonical SMILES for ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate is CCOC(=O)CCCOc1ccc(=O)[nH]n1.
What is the InChIKey of ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate?
The InChIKey is QWGSDTSSZWSIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-2-15-10(14)4-3-7-16-9-6-5-8(13)11-12-9/h5-6H,2-4,7H2,1H3,(H,11,13).
What are the key properties of ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate?
ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate has a molecular weight of 226.23 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate is sourced from PubChem (CID 22987117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).