3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C15H19BBrN3O2 — CID 130114429

IUPAC3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cn(-c2ncc(B3OC(C)(C)C(C)(C)O3)cc2Br)cn1
InChIInChI=1S/C15H19BBrN3O2/c1-10-8-20(9-19-10)13-12(17)6-11(7-18-13)16-21-14(2,3)15(4,5)22-16/h6-9H,1-5H3
InChIKeyAOQQJDSZCYHASO-UHFFFAOYSA-N
MW364.05 g/mol
LogP2.64
Rot. Bonds2

About 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 130114429) has the molecular formula C15H19BBrN3O2 and a molecular weight of 364.05 g/mol. Its IUPAC name is 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID130114429
Molecular FormulaC15H19BBrN3O2
Molecular Weight364.05 g/mol
Exact Mass363.08
IUPAC Name3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCc1cn(-c2ncc(B3OC(C)(C)C(C)(C)O3)cc2Br)cn1
InChIInChI=1S/C15H19BBrN3O2/c1-10-8-20(9-19-10)13-12(17)6-11(7-18-13)16-21-14(2,3)15(4,5)22-16/h6-9H,1-5H3
InChIKeyAOQQJDSZCYHASO-UHFFFAOYSA-N
XLogP2.64
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.05
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 130114429) is 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is Cc1cn(-c2ncc(B3OC(C)(C)C(C)(C)O3)cc2Br)cn1.
What is the InChIKey of 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is AOQQJDSZCYHASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BBrN3O2/c1-10-8-20(9-19-10)13-12(17)6-11(7-18-13)16-21-14(2,3)15(4,5)22-16/h6-9H,1-5H3.
What are the key properties of 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 364.05 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(4-methylimidazol-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 130114429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).