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

C10H14N2O4 — CID 79629356

IUPACmethyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C10H14N2O4/c1-10(2,9(15)16-3)6-12-8(14)5-4-7(13)11-12/h4-5H,6H2,1-3H3,(H,11,13)
InChIKeyITIMZAQWKTZKMC-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.26
Rot. Bonds3

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

methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate (PubChem CID 79629356) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate
PubChem CID79629356
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namemethyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cn1[nH]c(=O)ccc1=O
InChIInChI=1S/C10H14N2O4/c1-10(2,9(15)16-3)6-12-8(14)5-4-7(13)11-12/h4-5H,6H2,1-3H3,(H,11,13)
InChIKeyITIMZAQWKTZKMC-UHFFFAOYSA-N
XLogP-0.26
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-Hydroxy-6-oxo-6H-pyridazin-1-yl)-propionic acid
CID 543990
3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 7063753
methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 17607782
ethyl 3-(3,6-dioxo-1H-pyridazin-2-yl)propanoate
CID 17607783
methyl 4-(3,6-dioxo-1H-pyridazin-2-yl)butanoate
CID 43378327
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate
CID 54978349
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate
CID 60637077
3-(3,6-dioxo-1H-pyridazin-2-yl)-2-methylpropanoic acid
CID 60773694
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]propanoate
CID 61011176
methyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]-2-methylpropanoate
CID 61600261
ethyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]propanoate
CID 61782939
ethyl 3-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]propanoate
CID 61802928

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate (CID 79629356) is methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cn1[nH]c(=O)ccc1=O.
What is the InChIKey of methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate?
The InChIKey is ITIMZAQWKTZKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-10(2,9(15)16-3)6-12-8(14)5-4-7(13)11-12/h4-5H,6H2,1-3H3,(H,11,13).
What are the key properties of methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate?
methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate has a molecular weight of 226.23 g/mol, XLogP of -0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,6-dioxo-1H-pyridazin-2-yl)-2,2-dimethylpropanoate is sourced from PubChem (CID 79629356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).