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

C9H12N2O4 — CID 63271219

IUPACmethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCOC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C9H12N2O4/c1-5-6(2)9(14)11(10-8(5)13)4-7(12)15-3/h4H2,1-3H3,(H,10,13)
InChIKeyRQRRWCVWMZISHL-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.67
Rot. Bonds2

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

methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate (PubChem CID 63271219) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
PubChem CID63271219
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCOC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C9H12N2O4/c1-5-6(2)9(14)11(10-8(5)13)4-7(12)15-3/h4H2,1-3H3,(H,10,13)
InChIKeyRQRRWCVWMZISHL-UHFFFAOYSA-N
XLogP-0.67
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The IUPAC name of methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate (CID 63271219) is methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate.
What is the SMILES notation for methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The canonical SMILES for methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate is COC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O.
What is the InChIKey of methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The InChIKey is RQRRWCVWMZISHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5-6(2)9(14)11(10-8(5)13)4-7(12)15-3/h4H2,1-3H3,(H,10,13).
What are the key properties of methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate has a molecular weight of 212.20 g/mol, XLogP of -0.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate is sourced from PubChem (CID 63271219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).