2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile

C22H26BBrN4O2 — CID 159829490

About 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile

2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile (PubChem CID 159829490) has the molecular formula C22H26BBrN4O2 and a molecular weight of 469.19 g/mol. Its IUPAC name is 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile.

Molecular Properties

• Compound Name: 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile
• PubChem CID: 159829490
• Molecular Formula: C22H26BBrN4O2
• Molecular Weight: 469.19 g/mol
• Exact Mass: 468.13
• IUPAC Name: 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile
• SMILES: CC(C#N)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C#N)c1cncc(Br)c1
• InChI: InChI=1S/C14H19BN2O2.C8H7BrN2/c1-10(7-16)11-6-12(9-17-8-11)15-18-13(2,3)14(4,5)19-15;1-6(3-10)7-2-8(9)5-11-4-7/h6,8-10H,1-5H3;2,4-6H,1H3
• InChIKey: NNGVOLDUQHZONN-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 91.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.19
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile?

The IUPAC name of 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile (CID 159829490) is 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile.

What is the SMILES notation for 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile?

The canonical SMILES for 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile is CC(C#N)c1cncc(B2OC(C)(C)C(C)(C)O2)c1.CC(C#N)c1cncc(Br)c1.

What is the InChIKey of 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile?

The InChIKey is NNGVOLDUQHZONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2.C8H7BrN2/c1-10(7-16)11-6-12(9-17-8-11)15-18-13(2,3)14(4,5)19-15;1-6(3-10)7-2-8(9)5-11-4-7/h6,8-10H,1-5H3;2,4-6H,1H3.

What are the key properties of 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile?

2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile has a molecular weight of 469.19 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-bromo-3-pyridinyl)propanenitrile;2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]propanenitrile is sourced from PubChem (CID 159829490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).