diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate

C11H18N2O5 — CID 117061260

IUPACdiethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate
SMILESCCOC(=O)N1CC=CC(CO)N1C(=O)OCC
InChIInChI=1S/C11H18N2O5/c1-3-17-10(15)12-7-5-6-9(8-14)13(12)11(16)18-4-2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyDWJLLRCOOSODLC-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.75
Rot. Bonds3

About diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate

diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate (PubChem CID 117061260) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate
PubChem CID117061260
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Namediethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate
SMILESCCOC(=O)N1CC=CC(CO)N1C(=O)OCC
InChIInChI=1S/C11H18N2O5/c1-3-17-10(15)12-7-5-6-9(8-14)13(12)11(16)18-4-2/h5-6,9,14H,3-4,7-8H2,1-2H3
InChIKeyDWJLLRCOOSODLC-UHFFFAOYSA-N
XLogP0.75
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate?
The IUPAC name of diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate (CID 117061260) is diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate is CCOC(=O)N1CC=CC(CO)N1C(=O)OCC.
What is the InChIKey of diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate?
The InChIKey is DWJLLRCOOSODLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-3-17-10(15)12-7-5-6-9(8-14)13(12)11(16)18-4-2/h5-6,9,14H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate?
diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate has a molecular weight of 258.27 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-(hydroxymethyl)-3,6-dihydropyridazine-1,2-dicarboxylate is sourced from PubChem (CID 117061260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).