ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate

C12H16N2O5 — CID 63897023

IUPACethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C12H16N2O5/c1-4-19-10(16)5-9(15)6-14-12(18)8(3)7(2)11(17)13-14/h4-6H2,1-3H3,(H,13,17)
InChIKeyLJNOTTOKKBJDHE-UHFFFAOYSA-N
MW268.27 g/mol
LogP-0.32
Rot. Bonds5

About ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate

ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate (PubChem CID 63897023) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate
PubChem CID63897023
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nameethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate
SMILESCCOC(=O)CC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C12H16N2O5/c1-4-19-10(16)5-9(15)6-14-12(18)8(3)7(2)11(17)13-14/h4-6H2,1-3H3,(H,13,17)
InChIKeyLJNOTTOKKBJDHE-UHFFFAOYSA-N
XLogP-0.32
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 5-0.32
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 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate (CID 63897023) is ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate is CCOC(=O)CC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O.
What is the InChIKey of ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate?
The InChIKey is LJNOTTOKKBJDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-4-19-10(16)5-9(15)6-14-12(18)8(3)7(2)11(17)13-14/h4-6H2,1-3H3,(H,13,17).
What are the key properties of ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate?
ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate has a molecular weight of 268.27 g/mol, XLogP of -0.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate is sourced from PubChem (CID 63897023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).