2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C24H32B3BrN4O6 — CID 158238138

About 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158238138) has the molecular formula C24H32B3BrN4O6 and a molecular weight of 584.88 g/mol. Its IUPAC name is 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158238138
• Molecular Formula: C24H32B3BrN4O6
• Molecular Weight: 584.88 g/mol
• Exact Mass: 584.18
• IUPAC Name: 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.N#Cc1ccnc(B(O)O)c1.N#Cc1ccnc(Br)c1
• InChI: InChI=1S/C12H24B2O4.C6H5BN2O2.C6H3BrN2/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-4-5-1-2-9-6(3-5)7(10)11;7-6-3-5(4-8)1-2-9-6/h1-8H3;1-3,10-11H;1-3H
• InChIKey: GFFJTHUPLHGZFY-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 150.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.88
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158238138) is 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.N#Cc1ccnc(B(O)O)c1.N#Cc1ccnc(Br)c1.

What is the InChIKey of 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is GFFJTHUPLHGZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24B2O4.C6H5BN2O2.C6H3BrN2/c1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;8-4-5-1-2-9-6(3-5)7(10)11;7-6-3-5(4-8)1-2-9-6/h1-8H3;1-3,10-11H;1-3H.

What are the key properties of 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 584.88 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromopyridine-4-carbonitrile;(4-cyano-2-pyridinyl)boronic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158238138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).