5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

C26H28BBrN2O2 — CID 160674054

About 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline

5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (PubChem CID 160674054) has the molecular formula C26H28BBrN2O2 and a molecular weight of 491.24 g/mol. Its IUPAC name is 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

Molecular Properties

• Compound Name: 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• PubChem CID: 160674054
• Molecular Formula: C26H28BBrN2O2
• Molecular Weight: 491.24 g/mol
• Exact Mass: 490.14
• IUPAC Name: 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
• SMILES: Cc1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.Cc1ccc2c(Br)cccc2n1
• InChI: InChI=1S/C16H20BNO2.C10H8BrN/c1-11-9-10-12-13(7-6-8-14(12)18-11)17-19-15(2,3)16(4,5)20-17;1-7-5-6-8-9(11)3-2-4-10(8)12-7/h6-10H,1-5H3;2-6H,1H3
• InChIKey: RNHLSDKZJZCAAU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.24
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The IUPAC name of 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline (CID 160674054) is 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline.

What is the SMILES notation for 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The canonical SMILES for 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is Cc1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc2n1.Cc1ccc2c(Br)cccc2n1.

What is the InChIKey of 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

The InChIKey is RNHLSDKZJZCAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO2.C10H8BrN/c1-11-9-10-12-13(7-6-8-14(12)18-11)17-19-15(2,3)16(4,5)20-17;1-7-5-6-8-9(11)3-2-4-10(8)12-7/h6-10H,1-5H3;2-6H,1H3.

What are the key properties of 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline?

5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline has a molecular weight of 491.24 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-methylquinoline;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline is sourced from PubChem (CID 160674054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).