5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane

C22H28BBr2IN2O2 — CID 159315810

IUPAC5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane
SMILESBrc1ccc(I)nc1.C/C=C/B1OC(C)(C)C(C)(C)O1.C/C=C/c1ccc(Br)cn1
InChIInChI=1S/C9H17BO2.C8H8BrN.C5H3BrIN/c1-6-7-10-11-8(2,3)9(4,5)12-10;1-2-3-8-5-4-7(9)6-10-8;6-4-1-2-5(7)8-3-4/h6-7H,1-5H3;2-6H,1H3;1-3H/b7-6+;3-2+;
InChIKeyLDCSEVIDTICRJB-DQEMQKKISA-N
MW650.00 g/mol
LogP7.52
Rot. Bonds2

About 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane

5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane (PubChem CID 159315810) has the molecular formula C22H28BBr2IN2O2 and a molecular weight of 650.00 g/mol. Its IUPAC name is 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane
PubChem CID159315810
Molecular FormulaC22H28BBr2IN2O2
Molecular Weight650.00 g/mol
Exact Mass647.97
IUPAC Name5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane
SMILESBrc1ccc(I)nc1.C/C=C/B1OC(C)(C)C(C)(C)O1.C/C=C/c1ccc(Br)cn1
InChIInChI=1S/C9H17BO2.C8H8BrN.C5H3BrIN/c1-6-7-10-11-8(2,3)9(4,5)12-10;1-2-3-8-5-4-7(9)6-10-8;6-4-1-2-5(7)8-3-4/h6-7H,1-5H3;2-6H,1H3;1-3H/b7-6+;3-2+;
InChIKeyLDCSEVIDTICRJB-DQEMQKKISA-N
XLogP7.52
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.00
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane with MolForge

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

Launch Full Analysis

Related Compounds

2-Bromo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 2794715
2-Bromo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12067061
2-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 12060163
2-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 16414272
2-((E)-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl)pyridine
CID 72208460
2-Methylpyridine-3-boronic acid, pinacol ester
CID 16414271
3-Bromo-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 44755155
2-[2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pentyl]pyridine
CID 102205523
4'-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2,2':6',2''-terpyridine
CID 102315200
5-Bromo-3-fluoro-2-(trifluoromethyl)pyridine;3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 158119871
5-Bromo-3-fluoro-2-(trifluoromethyl)pyridine;[5-fluoro-6-(trifluoromethyl)-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 159626340
4-Bromo-2-(trifluoromethyl)pyridine;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
CID 160537372

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane?
The IUPAC name of 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane (CID 159315810) is 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane?
The canonical SMILES for 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane is Brc1ccc(I)nc1.C/C=C/B1OC(C)(C)C(C)(C)O1.C/C=C/c1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane?
The InChIKey is LDCSEVIDTICRJB-DQEMQKKISA-N. The full InChI is InChI=1S/C9H17BO2.C8H8BrN.C5H3BrIN/c1-6-7-10-11-8(2,3)9(4,5)12-10;1-2-3-8-5-4-7(9)6-10-8;6-4-1-2-5(7)8-3-4/h6-7H,1-5H3;2-6H,1H3;1-3H/b7-6+;3-2+;.
What are the key properties of 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane?
5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane has a molecular weight of 650.00 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-iodopyridine;5-bromo-2-[(E)-prop-1-enyl]pyridine;4,4,5,5-tetramethyl-2-[(E)-prop-1-enyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 159315810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).