5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

C86H106B2Br3Cl2N3O14 — CID 161159928

About 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (PubChem CID 161159928) has the molecular formula C86H106B2Br3Cl2N3O14 and a molecular weight of 1738.04 g/mol. Its IUPAC name is 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

Molecular Properties

• Compound Name: 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• PubChem CID: 161159928
• Molecular Formula: C86H106B2Br3Cl2N3O14
• Molecular Weight: 1738.04 g/mol
• Exact Mass: 1733.48
• IUPAC Name: 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• SMILES: Cc1cc(C(=O)O)ccc1Br.Cc1cc(C(=O)OC(C)(C)C)ccc1-c1cnc(C)c(B2OC(C)(C)C(C)(C)O2)c1.Cc1cc(C(=O)OC(C)(C)C)ccc1-c1cnc(C)c(Cl)c1.Cc1cc(C(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(C(=O)OC(C)(C)C)ccc1Br.Cc1ncc(Br)cc1Cl
• InChI: InChI=1S/C24H32BNO4.C18H27BO4.C18H20ClNO2.C12H15BrO2.C8H7BrO2.C6H5BrClN/c1-15-12-17(21(27)28-22(3,4)5)10-11-19(15)18-13-20(16(2)26-14-18)25-29-23(6,7)24(8,9)30-25;1-12-11-13(15(20)21-16(2,3)4)9-10-14(12)19-22-17(5,6)18(7,8)23-19;1-11-8-13(17(21)22-18(3,4)5)6-7-15(11)14-9-16(19)12(2)20-10-14;1-8-7-9(5-6-10(8)13)11(14)15-12(2,3)4;1-5-4-6(8(10)11)2-3-7(5)9;1-4-6(8)2-5(7)3-9-4/h10-14H,1-9H3;9-11H,1-8H3;6-10H,1-5H3;5-7H,1-4H3;2-4H,1H3,(H,10,11);2-3H,1H3
• InChIKey: UPUDKHPEJYRZOA-UHFFFAOYSA-N
• XLogP: 21.82
• TPSA: 218.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1738.04
LogP ≤ 5	21.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The IUPAC name of 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (CID 161159928) is 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate.

What is the SMILES notation for 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The canonical SMILES for 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is Cc1cc(C(=O)O)ccc1Br.Cc1cc(C(=O)OC(C)(C)C)ccc1-c1cnc(C)c(B2OC(C)(C)C(C)(C)O2)c1.Cc1cc(C(=O)OC(C)(C)C)ccc1-c1cnc(C)c(Cl)c1.Cc1cc(C(=O)OC(C)(C)C)ccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(C(=O)OC(C)(C)C)ccc1Br.Cc1ncc(Br)cc1Cl.

What is the InChIKey of 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

The InChIKey is UPUDKHPEJYRZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32BNO4.C18H27BO4.C18H20ClNO2.C12H15BrO2.C8H7BrO2.C6H5BrClN/c1-15-12-17(21(27)28-22(3,4)5)10-11-19(15)18-13-20(16(2)26-14-18)25-29-23(6,7)24(8,9)30-25;1-12-11-13(15(20)21-16(2,3)4)9-10-14(12)19-22-17(5,6)18(7,8)23-19;1-11-8-13(17(21)22-18(3,4)5)6-7-15(11)14-9-16(19)12(2)20-10-14;1-8-7-9(5-6-10(8)13)11(14)15-12(2,3)4;1-5-4-6(8(10)11)2-3-7(5)9;1-4-6(8)2-5(7)3-9-4/h10-14H,1-9H3;9-11H,1-8H3;6-10H,1-5H3;5-7H,1-4H3;2-4H,1H3,(H,10,11);2-3H,1H3.

What are the key properties of 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate?

5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate has a molecular weight of 1738.04 g/mol, XLogP of 21.82, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-chloro-2-methylpyridine;4-bromo-3-methylbenzoic acid;tert-butyl 4-bromo-3-methylbenzoate;tert-butyl 4-(5-chloro-6-methyl-3-pyridinyl)-3-methylbenzoate;tert-butyl 3-methyl-4-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]benzoate;tert-butyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate is sourced from PubChem (CID 161159928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).