tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate

C12H14N2O8 — CID 101000020

IUPACtetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate
SMILESCOC(=O)C1=NNC(C(=O)OC)=C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C12H14N2O8/c1-19-9(15)5-6(10(16)20-2)8(12(18)22-4)14-13-7(5)11(17)21-3/h5,14H,1-4H3
InChIKeyRTOLTSUUCQMLMS-UHFFFAOYSA-N
MW314.25 g/mol
LogP-1.49
Rot. Bonds4

About tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate

tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate (PubChem CID 101000020) has the molecular formula C12H14N2O8 and a molecular weight of 314.25 g/mol. Its IUPAC name is tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate
PubChem CID101000020
Molecular FormulaC12H14N2O8
Molecular Weight314.25 g/mol
Exact Mass314.08
IUPAC Nametetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate
SMILESCOC(=O)C1=NNC(C(=O)OC)=C(C(=O)OC)C1C(=O)OC
InChIInChI=1S/C12H14N2O8/c1-19-9(15)5-6(10(16)20-2)8(12(18)22-4)14-13-7(5)11(17)21-3/h5,14H,1-4H3
InChIKeyRTOLTSUUCQMLMS-UHFFFAOYSA-N
XLogP-1.49
TPSA129.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxylate
CID 5358294
methyl 3-(aminomethyl)-5-oxo-1,4-dihydropyrazole-4-carboxylate
CID 82412180
4-O-tert-butyl 5-O-methyl 3,6-dimethyl-1,4-dihydropyridazine-4,5-dicarboxylate
CID 15307844
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
methyl 4-(2-methoxy-2-oxoethyl)-4,5-dihydro-1H-pyrazole-3-carboxylate
CID 91747584
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
1H-imidazole-5-carboxylic acid;methyl 1H-imidazole-5-carboxylate
CID 70981006
dimethyl 4-oxo-6H-quinoline-2,6-dicarboxylate
CID 73307025
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
methyl 5-methyl-2,4-dioxopyrrolidine-3-carboxylate
CID 126971567
methyl 1H-imidazole-5-carboxylate;hydrochloride
CID 45116490

Frequently Asked Questions

What is the IUPAC name of tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate?
The IUPAC name of tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate (CID 101000020) is tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate.
What is the SMILES notation for tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate?
The canonical SMILES for tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate is COC(=O)C1=NNC(C(=O)OC)=C(C(=O)OC)C1C(=O)OC.
What is the InChIKey of tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate?
The InChIKey is RTOLTSUUCQMLMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O8/c1-19-9(15)5-6(10(16)20-2)8(12(18)22-4)14-13-7(5)11(17)21-3/h5,14H,1-4H3.
What are the key properties of tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate?
tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate has a molecular weight of 314.25 g/mol, XLogP of -1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 1,4-dihydropyridazine-3,4,5,6-tetracarboxylate is sourced from PubChem (CID 101000020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).