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

C10H14N2O4 — CID 63271218

IUPACmethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCOC(=O)CCn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C10H14N2O4/c1-6-7(2)10(15)12(11-9(6)14)5-4-8(13)16-3/h4-5H2,1-3H3,(H,11,14)
InChIKeyYBHNSCHWMJQFFE-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.28
Rot. Bonds3

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

methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate (PubChem CID 63271218) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
PubChem CID63271218
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Namemethyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate
SMILESCOC(=O)CCn1[nH]c(=O)c(C)c(C)c1=O
InChIInChI=1S/C10H14N2O4/c1-6-7(2)10(15)12(11-9(6)14)5-4-8(13)16-3/h4-5H2,1-3H3,(H,11,14)
InChIKeyYBHNSCHWMJQFFE-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 methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The IUPAC name of methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate (CID 63271218) is methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate.
What is the SMILES notation for methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
The canonical SMILES for methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate is COC(=O)CCn1[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)propanoate?
The InChIKey is YBHNSCHWMJQFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6-7(2)10(15)12(11-9(6)14)5-4-8(13)16-3/h4-5H2,1-3H3,(H,11,14).
What are the key properties of methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate?
methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate 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 methyl 3-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)propanoate is sourced from PubChem (CID 63271218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).