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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Related Compounds

diethyl (3R)-3-prop-2-enyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 12000218
diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124846420
ditert-butyl (3S)-3-methyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 102024686
diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodec-11-ene-5,6-dicarboxylate
CID 98556608
ethyl (1S,4R)-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
CID 11062780
diethyl (3R)-3,6-diphenyl-3,6-dihydropyridazine-1,2-dicarboxylate
CID 2755637
ethyl azetidine-1-carboxylate
CID 14088501
ethyl 6-[(E)-3-nitroprop-2-enyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102012046
diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
CID 98556516
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 98091603
2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate
CID 71467074

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).