5-bromopyridine-3-carbonitrile;(5-cyano-3-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 160536314

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

5-bromopyridine-3-carbonitrile;(5-cyano-3-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 160536314) has the molecular formula C24H32B3BrN4O6 and a molecular weight of 584.88 g/mol. Its IUPAC name is 5-bromopyridine-3-carbonitrile;(5-cyano-3-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: 5-bromopyridine-3-carbonitrile;(5-cyano-3-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: 160536314
• Molecular Formula: C24H32B3BrN4O6
• Molecular Weight: 584.88 g/mol
• Exact Mass: 584.18
• IUPAC Name: 5-bromopyridine-3-carbonitrile;(5-cyano-3-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#Cc1cncc(B(O)O)c1.N#Cc1cncc(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;8-2-5-1-6(7(10)11)4-9-3-5;7-6-1-5(2-8)3-9-4-6/h1-8H3;1,3-4,10-11H;1,3-4H
• InChIKey: QWFASMRMEAZBHG-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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-3-carbonitrile;(5-cyano-3-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 5-bromopyridine-3-carbonitrile;(5-cyano-3-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 160536314) is 5-bromopyridine-3-carbonitrile;(5-cyano-3-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 5-bromopyridine-3-carbonitrile;(5-cyano-3-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 5-bromopyridine-3-carbonitrile;(5-cyano-3-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#Cc1cncc(B(O)O)c1.N#Cc1cncc(Br)c1.

What is the InChIKey of 5-bromopyridine-3-carbonitrile;(5-cyano-3-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 QWFASMRMEAZBHG-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;8-2-5-1-6(7(10)11)4-9-3-5;7-6-1-5(2-8)3-9-4-6/h1-8H3;1,3-4,10-11H;1,3-4H.

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

5-bromopyridine-3-carbonitrile;(5-cyano-3-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 5-bromopyridine-3-carbonitrile;(5-cyano-3-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 160536314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).