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

C11H16N2O4 — CID 63271307

IUPACethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCCOC(=O)CCn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C11H16N2O4/c1-4-17-9(14)5-6-13-11(16)8(3)7(2)10(15)12-13/h4-6H2,1-3H3,(H,12,15)
InChIKeyOXMLRASMQNTVQT-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.11
Rot. Bonds4

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

ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate (PubChem CID 63271307) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
PubChem CID63271307
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nameethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCCOC(=O)CCn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C11H16N2O4/c1-4-17-9(14)5-6-13-11(16)8(3)7(2)10(15)12-13/h4-6H2,1-3H3,(H,12,15)
InChIKeyOXMLRASMQNTVQT-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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The IUPAC name of ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate (CID 63271307) is ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate.
What is the SMILES notation for ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The canonical SMILES for ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate is CCOC(=O)CCn1[nH]c(=O)c(C)c(C)c1=O.
What is the InChIKey of ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The InChIKey is OXMLRASMQNTVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-4-17-9(14)5-6-13-11(16)8(3)7(2)10(15)12-13/h4-6H2,1-3H3,(H,12,15).
What are the key properties of ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate 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 ethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate is sourced from PubChem (CID 63271307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).