dimethyl 4-hexylpyridazine-3,6-dicarboxylate

C14H20N2O4 — CID 592524

IUPACdimethyl 4-hexylpyridazine-3,6-dicarboxylate
SMILESCCCCCCc1cc(C(=O)OC)nnc1C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-4-5-6-7-8-10-9-11(13(17)19-2)15-16-12(10)14(18)20-3/h9H,4-8H2,1-3H3
InChIKeyUJSHTOHOAFCCRI-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.17
Rot. Bonds7

About dimethyl 4-hexylpyridazine-3,6-dicarboxylate

dimethyl 4-hexylpyridazine-3,6-dicarboxylate (PubChem CID 592524) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is dimethyl 4-hexylpyridazine-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-hexylpyridazine-3,6-dicarboxylate
PubChem CID592524
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namedimethyl 4-hexylpyridazine-3,6-dicarboxylate
SMILESCCCCCCc1cc(C(=O)OC)nnc1C(=O)OC
InChIInChI=1S/C14H20N2O4/c1-4-5-6-7-8-10-9-11(13(17)19-2)15-16-12(10)14(18)20-3/h9H,4-8H2,1-3H3
InChIKeyUJSHTOHOAFCCRI-UHFFFAOYSA-N
XLogP2.17
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-pentylquinoline-2-carboxylate
CID 174963802
methyl 2-heptyl-4,6-dihydroxybenzoate
CID 14581930
methyl 3-heptyl-5-methylfuran-2-carboxylate
CID 14791756
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
dimethyl 6-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229285
methyl 4-tridecylpyridine-3-carboxylate
CID 135057818
methyl 6-(hexylamino)pyridazine-3-carboxylate
CID 60980718
dimethyl 4-butyl-6-methylpyridine-2,3-dicarboxylate
CID 44521370
methyl 3-bromo-4-tridecyl-1H-pyrrole-2-carboxylate
CID 138687636
dimethyl 3,4-diethyl-5-octylbenzene-1,2-dicarboxylate
CID 86229279
dimethyl 5-octyl-3,4-dipropylbenzene-1,2-dicarboxylate
CID 86229281
methyl 4-methyl-3-pentylbenzoate
CID 142303739

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-hexylpyridazine-3,6-dicarboxylate?
The IUPAC name of dimethyl 4-hexylpyridazine-3,6-dicarboxylate (CID 592524) is dimethyl 4-hexylpyridazine-3,6-dicarboxylate.
What is the SMILES notation for dimethyl 4-hexylpyridazine-3,6-dicarboxylate?
The canonical SMILES for dimethyl 4-hexylpyridazine-3,6-dicarboxylate is CCCCCCc1cc(C(=O)OC)nnc1C(=O)OC.
What is the InChIKey of dimethyl 4-hexylpyridazine-3,6-dicarboxylate?
The InChIKey is UJSHTOHOAFCCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-5-6-7-8-10-9-11(13(17)19-2)15-16-12(10)14(18)20-3/h9H,4-8H2,1-3H3.
What are the key properties of dimethyl 4-hexylpyridazine-3,6-dicarboxylate?
dimethyl 4-hexylpyridazine-3,6-dicarboxylate has a molecular weight of 280.32 g/mol, XLogP of 2.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-hexylpyridazine-3,6-dicarboxylate is sourced from PubChem (CID 592524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).