dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate

C14H16N2O4 — CID 101261058

IUPACdimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate
SMILESCOC(=O)C1=NNC(C(=O)OC)C(c2ccccc2)C1
InChIInChI=1S/C14H16N2O4/c1-19-13(17)11-8-10(9-6-4-3-5-7-9)12(16-15-11)14(18)20-2/h3-7,10,12,16H,8H2,1-2H3
InChIKeyWQAJHLAVHXXHPI-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.83
Rot. Bonds3

About dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate

dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate (PubChem CID 101261058) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate
PubChem CID101261058
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namedimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate
SMILESCOC(=O)C1=NNC(C(=O)OC)C(c2ccccc2)C1
InChIInChI=1S/C14H16N2O4/c1-19-13(17)11-8-10(9-6-4-3-5-7-9)12(16-15-11)14(18)20-2/h3-7,10,12,16H,8H2,1-2H3
InChIKeyWQAJHLAVHXXHPI-UHFFFAOYSA-N
XLogP0.83
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate?
The IUPAC name of dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate (CID 101261058) is dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate is COC(=O)C1=NNC(C(=O)OC)C(c2ccccc2)C1.
What is the InChIKey of dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate?
The InChIKey is WQAJHLAVHXXHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-13(17)11-8-10(9-6-4-3-5-7-9)12(16-15-11)14(18)20-2/h3-7,10,12,16H,8H2,1-2H3.
What are the key properties of dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate?
dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate has a molecular weight of 276.29 g/mol, XLogP of 0.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-phenyl-1,4,5,6-tetrahydropyridazine-3,6-dicarboxylate is sourced from PubChem (CID 101261058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).