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

C12H18N2O5 — CID 82778052

IUPACethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C12H18N2O5/c1-4-19-10(16)5-9(15)6-14-12(18)8(3)7(2)11(17)13-14/h9,15H,4-6H2,1-3H3,(H,13,17)
InChIKeyQUYAEUCUOZADOB-UHFFFAOYSA-N
MW270.28 g/mol
LogP-0.53
Rot. Bonds5

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

ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate (PubChem CID 82778052) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate
PubChem CID82778052
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Nameethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C12H18N2O5/c1-4-19-10(16)5-9(15)6-14-12(18)8(3)7(2)11(17)13-14/h9,15H,4-6H2,1-3H3,(H,13,17)
InChIKeyQUYAEUCUOZADOB-UHFFFAOYSA-N
XLogP-0.53
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid
CID 82775280
ethyl 4-(3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate
CID 82775496
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoic acid
CID 82777780

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate (CID 82778052) is ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate 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-hydroxybutanoate?
The InChIKey is QUYAEUCUOZADOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-4-19-10(16)5-9(15)6-14-12(18)8(3)7(2)11(17)13-14/h9,15H,4-6H2,1-3H3,(H,13,17).
What are the key properties of ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate?
ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-hydroxybutanoate has a molecular weight of 270.28 g/mol, XLogP of -0.53, 5 rotatable bonds, 2 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-hydroxybutanoate is sourced from PubChem (CID 82778052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).