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

C11H16N2O4 — CID 55168531

IUPACpropan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCc1c(C)c(=O)n(CC(=O)OC(C)C)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-6(2)17-9(14)5-13-11(16)8(4)7(3)10(15)12-13/h6H,5H2,1-4H3,(H,12,15)
InChIKeyNDUOUNFDTSPHKF-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.11
Rot. Bonds3

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

propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate (PubChem CID 55168531) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
PubChem CID55168531
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Namepropan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate
SMILESCc1c(C)c(=O)n(CC(=O)OC(C)C)[nH]c1=O
InChIInChI=1S/C11H16N2O4/c1-6(2)17-9(14)5-13-11(16)8(4)7(3)10(15)12-13/h6H,5H2,1-4H3,(H,12,15)
InChIKeyNDUOUNFDTSPHKF-UHFFFAOYSA-N
XLogP0.11
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
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 propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The IUPAC name of propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate (CID 55168531) is propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate.
What is the SMILES notation for propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The canonical SMILES for propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate is Cc1c(C)c(=O)n(CC(=O)OC(C)C)[nH]c1=O.
What is the InChIKey of propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
The InChIKey is NDUOUNFDTSPHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-6(2)17-9(14)5-13-11(16)8(4)7(3)10(15)12-13/h6H,5H2,1-4H3,(H,12,15).
What are the key properties of propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate?
propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate has a molecular weight of 240.26 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)acetate is sourced from PubChem (CID 55168531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).