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

C10H14N2O4 — CID 63271217

IUPACethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCCOC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C10H14N2O4/c1-4-16-8(13)5-12-10(15)7(3)6(2)9(14)11-12/h4-5H2,1-3H3,(H,11,14)
InChIKeyVPQKKEXRVGHGOD-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.28
Rot. Bonds3

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

ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate (PubChem CID 63271217) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
PubChem CID63271217
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Nameethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCCOC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C10H14N2O4/c1-4-16-8(13)5-12-10(15)7(3)6(2)9(14)11-12/h4-5H2,1-3H3,(H,11,14)
InChIKeyVPQKKEXRVGHGOD-UHFFFAOYSA-N
XLogP-0.28
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 ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The IUPAC name of ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate (CID 63271217) is ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate.
What is the SMILES notation for ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The canonical SMILES for ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate is CCOC(=O)Cn1[nH]c(=O)c(C)c(C)c1=O.
What is the InChIKey of ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The InChIKey is VPQKKEXRVGHGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-4-16-8(13)5-12-10(15)7(3)6(2)9(14)11-12/h4-5H2,1-3H3,(H,11,14).
What are the key properties of ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate has a molecular weight of 226.23 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate is sourced from PubChem (CID 63271217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).