2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate

C16H15Br2FI19N2O5- — CID 157265296

IUPAC2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Br)ncc1OCC.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(O)c1cc(Br)ncc1F
InChIInChI=1S/C10H12BrNO3.C6H3BrFNO2.I19/c1-3-14-8-6-12-9(11)5-7(8)10(13)15-4-2;7-5-1-3(6(10)11)4(8)2-9-5;1-11-13(4)15(6)17(8)19(10)18(9)16(7)14(5)12(2)3/h5-6H,3-4H2,1-2H3;1-2H,(H,10,11);/q;;-1
InChIKeyCBBSJSIHUFWFIX-UHFFFAOYSA-N
MW2905.29 g/mol
LogP17.05
Rot. Bonds13

About 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate

2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate (PubChem CID 157265296) has the molecular formula C16H15Br2FI19N2O5- and a molecular weight of 2905.29 g/mol. Its IUPAC name is 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate.

Molecular Properties

Compound Name2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate
PubChem CID157265296
Molecular FormulaC16H15Br2FI19N2O5-
Molecular Weight2905.29 g/mol
Exact Mass2903.12
IUPAC Name2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate
SMILESCCOC(=O)c1cc(Br)ncc1OCC.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(O)c1cc(Br)ncc1F
InChIInChI=1S/C10H12BrNO3.C6H3BrFNO2.I19/c1-3-14-8-6-12-9(11)5-7(8)10(13)15-4-2;7-5-1-3(6(10)11)4(8)2-9-5;1-11-13(4)15(6)17(8)19(10)18(9)16(7)14(5)12(2)3/h5-6H,3-4H2,1-2H3;1-2H,(H,10,11);/q;;-1
InChIKeyCBBSJSIHUFWFIX-UHFFFAOYSA-N
XLogP17.05
TPSA98.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002905.29
LogP ≤ 517.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate with MolForge

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Related Compounds

4-ethoxycarbonyl-2,5-difluorobenzoic acid
CID 22961761
ethyl 5-fluoro-2-(4-fluorophenyl)pyridine-4-carboxylate
CID 156896155
ethyl 6-bromo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 171029000
ethyl 4-(2-bromo-5-fluoropyridine-4-carbonyl)piperazine-1-carboxylate
CID 75447599
1-(2-bromo-5-fluoro-4-pyridinyl)-2,2-diethoxyethanone
CID 118924355
2-bromo-4-ethoxy-5-fluorobenzoic acid
CID 126980084
ethyl 6-bromo-4-phenylmethoxypyridine-3-carboxylate
CID 59477910
ethyl 2-fluoro-5-methylbenzoate;2-fluoro-5-methylbenzoic acid
CID 158020470
ethyl 4-fluoro-6-iodopyridine-3-carboxylate
CID 131189599
4-bromo-2-ethoxy-5-fluorobenzoic acid
CID 130090927
1-(2-bromo-5-fluoro-4-pyridinyl)ethanone
CID 25222946
5-ethoxy-2-propan-2-ylpyridine-4-carboxylic acid
CID 132588856

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate?
The IUPAC name of 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate (CID 157265296) is 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate.
What is the SMILES notation for 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate?
The canonical SMILES for 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate is CCOC(=O)c1cc(Br)ncc1OCC.I[I-]I(I)I(I)I(I)I(I)I(I)I(I)I(I)I(I)I.O=C(O)c1cc(Br)ncc1F.
What is the InChIKey of 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate?
The InChIKey is CBBSJSIHUFWFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3.C6H3BrFNO2.I19/c1-3-14-8-6-12-9(11)5-7(8)10(13)15-4-2;7-5-1-3(6(10)11)4(8)2-9-5;1-11-13(4)15(6)17(8)19(10)18(9)16(7)14(5)12(2)3/h5-6H,3-4H2,1-2H3;1-2H,(H,10,11);/q;;-1.
What are the key properties of 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate?
2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate has a molecular weight of 2905.29 g/mol, XLogP of 17.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoropyridine-4-carboxylic acid;diiodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo-[iodo(iodoiodanuidyl)-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodanyl]-λ3-iodane;ethyl 2-bromo-5-ethoxypyridine-4-carboxylate is sourced from PubChem (CID 157265296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).