methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate

C11H16N2O4 — CID 63271350

IUPACmethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate
SMILESCOC(=O)CCCn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C11H16N2O4/c1-7-8(2)11(16)13(12-10(7)15)6-4-5-9(14)17-3/h4-6H2,1-3H3,(H,12,15)
InChIKeyOUQJIEHVNLADNK-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.11
Rot. Bonds4

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

methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate (PubChem CID 63271350) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate
PubChem CID63271350
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namemethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate
SMILESCOC(=O)CCCn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C11H16N2O4/c1-7-8(2)11(16)13(12-10(7)15)6-4-5-9(14)17-3/h4-6H2,1-3H3,(H,12,15)
InChIKeyOUQJIEHVNLADNK-UHFFFAOYSA-N
XLogP0.11
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate
CID 43378327
methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 63271218
ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 63271307
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoic acid
CID 63271349
ethyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-3-oxobutanoate
CID 63897023
4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylbutanoic acid
CID 65247645
methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate
CID 79629868

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate?
The IUPAC name of methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate (CID 63271350) is methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate.
What is the SMILES notation for methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate?
The canonical SMILES for methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate is COC(=O)CCCn1[nH]c(=O)c(C)c(C)c1=O.
What is the InChIKey of methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate?
The InChIKey is OUQJIEHVNLADNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7-8(2)11(16)13(12-10(7)15)6-4-5-9(14)17-3/h4-6H2,1-3H3,(H,12,15).
What are the key properties of methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate?
methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate has a molecular weight of 240.26 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)butanoate is sourced from PubChem (CID 63271350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).