triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate

C14H16BrNO7 — CID 71567600

IUPACtriethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate
SMILESCCOC(=O)c1nc(Br)c(O)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C14H16BrNO7/c1-4-21-12(18)7-8(13(19)22-5-2)10(17)11(15)16-9(7)14(20)23-6-3/h17H,4-6H2,1-3H3
InChIKeyAHOCDYZUMWMSSD-UHFFFAOYSA-N
MW390.19 g/mol
LogP2.08
Rot. Bonds6

About triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate

triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate (PubChem CID 71567600) has the molecular formula C14H16BrNO7 and a molecular weight of 390.19 g/mol. Its IUPAC name is triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate.

Molecular Properties

Compound Nametriethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate
PubChem CID71567600
Molecular FormulaC14H16BrNO7
Molecular Weight390.19 g/mol
Exact Mass389.01
IUPAC Nametriethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate
SMILESCCOC(=O)c1nc(Br)c(O)c(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C14H16BrNO7/c1-4-21-12(18)7-8(13(19)22-5-2)10(17)11(15)16-9(7)14(20)23-6-3/h17H,4-6H2,1-3H3
InChIKeyAHOCDYZUMWMSSD-UHFFFAOYSA-N
XLogP2.08
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.19
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-bromo-6-[[6-bromo-4,5-bis(ethoxycarbonyl)-3-hydroxy-2-pyridinyl]selanyl]-5-hydroxypyridine-3,4-dicarboxylate
CID 122389010
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl 3-bromopyrazine-2-carboxylate
CID 91884522
ethyl 5-bromo-2-methyl-1,3-thiazole-4-carboxylate
CID 59291239
ethyl 2-bromo-5-ethyl-1,3-thiazole-4-carboxylate
CID 13015593
ethyl 3,5-dibromo-1-methylpyrazole-4-carboxylate
CID 24799526
ethyl 2-bromo-5-iodo-1,3-thiazole-4-carboxylate
CID 91903053
ethyl 6-bromo-3-(ethylamino)-5-methylpyridine-2-carboxylate
CID 166990226
diethyl 2,5-diethyl-3,6-dihydroxybenzene-1,4-dicarboxylate
CID 176550892
ethyl 3,6-dibromopyridine-2-carboxylate
CID 46311333
tetraethyl 4-pyridin-4-ylpyridine-2,3,5,6-tetracarboxylate
CID 4086243
diethyl 6-amino-2-(trichloromethyl)pyrimidine-4,5-dicarboxylate
CID 132534051

Frequently Asked Questions

What is the IUPAC name of triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate?
The IUPAC name of triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate (CID 71567600) is triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate.
What is the SMILES notation for triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate?
The canonical SMILES for triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate is CCOC(=O)c1nc(Br)c(O)c(C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate?
The InChIKey is AHOCDYZUMWMSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO7/c1-4-21-12(18)7-8(13(19)22-5-2)10(17)11(15)16-9(7)14(20)23-6-3/h17H,4-6H2,1-3H3.
What are the key properties of triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate?
triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate has a molecular weight of 390.19 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 6-bromo-5-hydroxypyridine-2,3,4-tricarboxylate is sourced from PubChem (CID 71567600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).