5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

C35H36BBr3Cl2N4O10 — CID 160591616

IUPAC5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESO=C(O)c1cc(Br)cnc1Cl.[2H]C([2H])([2H])OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C.[2H]C([2H])([2H])OC(=O)c1cc(Br)cnc1C.[2H]C([2H])([2H])OC(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C14H20BNO4.C8H8BrNO2.C7H5BrClNO2.C6H3BrClNO2/c1-9-11(12(17)18-6)7-10(8-16-9)15-19-13(2,3)14(4,5)20-15;1-5-7(8(11)12-2)3-6(9)4-10-5;1-12-7(11)5-2-4(8)3-10-6(5)9;7-3-1-4(6(10)11)5(8)9-2-3/h7-8H,1-6H3;3-4H,1-2H3;2-3H,1H3;1-2H,(H,10,11)/i6D3;2D3;1D3;
InChIKeyRDCDQLREOTVQLW-YAAXCPLSSA-N
MW1003.18 g/mol
LogP7.89
Rot. Bonds8

About 5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate

5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (PubChem CID 160591616) has the molecular formula C35H36BBr3Cl2N4O10 and a molecular weight of 1003.18 g/mol. Its IUPAC name is 5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.

Molecular Properties

Compound Name5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
PubChem CID160591616
Molecular FormulaC35H36BBr3Cl2N4O10
Molecular Weight1003.18 g/mol
Exact Mass999.00
IUPAC Name5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate
SMILESO=C(O)c1cc(Br)cnc1Cl.[2H]C([2H])([2H])OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C.[2H]C([2H])([2H])OC(=O)c1cc(Br)cnc1C.[2H]C([2H])([2H])OC(=O)c1cc(Br)cnc1Cl
InChIInChI=1S/C14H20BNO4.C8H8BrNO2.C7H5BrClNO2.C6H3BrClNO2/c1-9-11(12(17)18-6)7-10(8-16-9)15-19-13(2,3)14(4,5)20-15;1-5-7(8(11)12-2)3-6(9)4-10-5;1-12-7(11)5-2-4(8)3-10-6(5)9;7-3-1-4(6(10)11)5(8)9-2-3/h7-8H,1-6H3;3-4H,1-2H3;2-3H,1H3;1-2H,(H,10,11)/i6D3;2D3;1D3;
InChIKeyRDCDQLREOTVQLW-YAAXCPLSSA-N
XLogP7.89
TPSA186.22 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001003.18
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The IUPAC name of 5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate (CID 160591616) is 5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate.
What is the SMILES notation for 5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The canonical SMILES for 5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is O=C(O)c1cc(Br)cnc1Cl.[2H]C([2H])([2H])OC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1C.[2H]C([2H])([2H])OC(=O)c1cc(Br)cnc1C.[2H]C([2H])([2H])OC(=O)c1cc(Br)cnc1Cl.
What is the InChIKey of 5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
The InChIKey is RDCDQLREOTVQLW-YAAXCPLSSA-N. The full InChI is InChI=1S/C14H20BNO4.C8H8BrNO2.C7H5BrClNO2.C6H3BrClNO2/c1-9-11(12(17)18-6)7-10(8-16-9)15-19-13(2,3)14(4,5)20-15;1-5-7(8(11)12-2)3-6(9)4-10-5;1-12-7(11)5-2-4(8)3-10-6(5)9;7-3-1-4(6(10)11)5(8)9-2-3/h7-8H,1-6H3;3-4H,1-2H3;2-3H,1H3;1-2H,(H,10,11)/i6D3;2D3;1D3;.
What are the key properties of 5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate?
5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate has a molecular weight of 1003.18 g/mol, XLogP of 7.89, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloropyridine-3-carboxylic acid;trideuteriomethyl 5-bromo-2-chloropyridine-3-carboxylate;trideuteriomethyl 5-bromo-2-methylpyridine-3-carboxylate;trideuteriomethyl 2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-3-carboxylate is sourced from PubChem (CID 160591616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).