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

C12H18N2O4 — CID 79629868

IUPACmethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C12H18N2O4/c1-7-8(2)10(16)14(13-9(7)15)6-12(3,4)11(17)18-5/h6H2,1-5H3,(H,13,15)
InChIKeyHMWPNGFVJXLLNA-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.35
Rot. Bonds3

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

methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate (PubChem CID 79629868) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate
PubChem CID79629868
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C12H18N2O4/c1-7-8(2)10(16)14(13-9(7)15)6-12(3,4)11(17)18-5/h6H2,1-5H3,(H,13,15)
InChIKeyHMWPNGFVJXLLNA-UHFFFAOYSA-N
XLogP0.35
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate (CID 79629868) is methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1[nH]c(=O)c(C)c(C)c1=O.
What is the InChIKey of methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate?
The InChIKey is HMWPNGFVJXLLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-7-8(2)10(16)14(13-9(7)15)6-12(3,4)11(17)18-5/h6H2,1-5H3,(H,13,15).
What are the key properties of methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate?
methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate has a molecular weight of 254.29 g/mol, XLogP of 0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 79629868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).