ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate

C10H12N2O5 — CID 659652

IUPACethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate
SMILESCCOC(=O)C(Oc1ccc(=O)[nH]n1)C(C)=O
InChIInChI=1S/C10H12N2O5/c1-3-16-10(15)9(6(2)13)17-8-5-4-7(14)11-12-8/h4-5,9H,3H2,1-2H3,(H,11,14)
InChIKeyPUDQPPRPQUKZCS-UHFFFAOYSA-N
MW240.21 g/mol
LogP-0.33
Rot. Bonds5

About ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate

ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate (PubChem CID 659652) has the molecular formula C10H12N2O5 and a molecular weight of 240.21 g/mol. Its IUPAC name is ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate.

Molecular Properties

Compound Nameethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate
PubChem CID659652
Molecular FormulaC10H12N2O5
Molecular Weight240.21 g/mol
Exact Mass240.07
IUPAC Nameethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate
SMILESCCOC(=O)C(Oc1ccc(=O)[nH]n1)C(C)=O
InChIInChI=1S/C10H12N2O5/c1-3-16-10(15)9(6(2)13)17-8-5-4-7(14)11-12-8/h4-5,9H,3H2,1-2H3,(H,11,14)
InChIKeyPUDQPPRPQUKZCS-UHFFFAOYSA-N
XLogP-0.33
TPSA98.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate?
The IUPAC name of ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate (CID 659652) is ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate.
What is the SMILES notation for ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate?
The canonical SMILES for ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate is CCOC(=O)C(Oc1ccc(=O)[nH]n1)C(C)=O.
What is the InChIKey of ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate?
The InChIKey is PUDQPPRPQUKZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5/c1-3-16-10(15)9(6(2)13)17-8-5-4-7(14)11-12-8/h4-5,9H,3H2,1-2H3,(H,11,14).
What are the key properties of ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate?
ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate has a molecular weight of 240.21 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-2-[(6-oxo-1H-pyridazin-3-yl)oxy]butanoate is sourced from PubChem (CID 659652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).