diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate

C22H22Br2N2O10Se — CID 122389010

IUPACdiethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1c(Br)nc([Se]c2nc(Br)c(C(=O)OCC)c(C(=O)OCC)c2O)c(O)c1C(=O)OCC
InChIInChI=1S/C22H22Br2N2O10Se/c1-5-33-19(29)9-11(21(31)35-7-3)15(23)25-17(13(9)27)37-18-14(28)10(20(30)34-6-2)12(16(24)26-18)22(32)36-8-4/h27-28H,5-8H2,1-4H3
InChIKeyDXHIWBVNUTZLFH-UHFFFAOYSA-N
MW713.19 g/mol
LogP1.77
Rot. Bonds10

About diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate

diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate (PubChem CID 122389010) has the molecular formula C22H22Br2N2O10Se and a molecular weight of 713.19 g/mol. Its IUPAC name is diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate
PubChem CID122389010
Molecular FormulaC22H22Br2N2O10Se
Molecular Weight713.19 g/mol
Exact Mass711.88
IUPAC Namediethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1c(Br)nc([Se]c2nc(Br)c(C(=O)OCC)c(C(=O)OCC)c2O)c(O)c1C(=O)OCC
InChIInChI=1S/C22H22Br2N2O10Se/c1-5-33-19(29)9-11(21(31)35-7-3)15(23)25-17(13(9)27)37-18-14(28)10(20(30)34-6-2)12(16(24)26-18)22(32)36-8-4/h27-28H,5-8H2,1-4H3
InChIKeyDXHIWBVNUTZLFH-UHFFFAOYSA-N
XLogP1.77
TPSA171.44 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.19
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate
CID 71567600
ethyl 2-bromo-4-(bromomethyl)-6-(difluoromethyl)pyridine-3-carboxylate
CID 134662497
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
ethyl 2-chloro-4,6-dimethylpyrimidine-5-carboxylate
CID 59868739
diethyl 2,4,6-trihydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1,3-dicarboxylate
CID 169437924
ethyl 6-bromo-5-hydroxypyridine-2-carboxylate
CID 117272848
ethyl 3-amino-1-bromoisoquinoline-4-carboxylate
CID 14472958
diethyl 2-bromopyridine-3,4-dicarboxylate
CID 163204042
ethyl 2-(aminomethyl)-4,6-dimethylpyrimidine-5-carboxylate
CID 167715134
ethyl 2-bromo-4-methoxypyridine-3-carboxylate
CID 90167118
ethyl 4,5-dibromo-1-methylimidazole-2-carboxylate
CID 130115155

Frequently Asked Questions

What is the IUPAC name of diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate?
The IUPAC name of diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate (CID 122389010) is diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate is CCOC(=O)c1c(Br)nc([Se]c2nc(Br)c(C(=O)OCC)c(C(=O)OCC)c2O)c(O)c1C(=O)OCC.
What is the InChIKey of diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate?
The InChIKey is DXHIWBVNUTZLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2N2O10Se/c1-5-33-19(29)9-11(21(31)35-7-3)15(23)25-17(13(9)27)37-18-14(28)10(20(30)34-6-2)12(16(24)26-18)22(32)36-8-4/h27-28H,5-8H2,1-4H3.
What are the key properties of diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate?
diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate has a molecular weight of 713.19 g/mol, XLogP of 1.77, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate is sourced from PubChem (CID 122389010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).