3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid

C20H16BBr3N4O2 — CID 157289506

IUPAC3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid
SMILESBrc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.OB(O)c1cccnc1
InChIInChI=1S/C10H7BrN2.C5H6BNO2.C5H3Br2N/c11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;8-6(9)5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4/h1-7H;1-4,8-9H;1-3H
InChIKeyBAQFLKVBEJGAND-UHFFFAOYSA-N
MW594.90 g/mol
LogP4.27
Rot. Bonds2

About 3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid

3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid (PubChem CID 157289506) has the molecular formula C20H16BBr3N4O2 and a molecular weight of 594.90 g/mol. Its IUPAC name is 3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid
PubChem CID157289506
Molecular FormulaC20H16BBr3N4O2
Molecular Weight594.90 g/mol
Exact Mass591.89
IUPAC Name3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid
SMILESBrc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.OB(O)c1cccnc1
InChIInChI=1S/C10H7BrN2.C5H6BNO2.C5H3Br2N/c11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;8-6(9)5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4/h1-7H;1-4,8-9H;1-3H
InChIKeyBAQFLKVBEJGAND-UHFFFAOYSA-N
XLogP4.27
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.90
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4'-(4-Bromophenyl)-2,2':6',2''-terpyridine
CID 10762837
5,6'-Dibromo-3,3'-bipyridine
CID 42553052
Tetrakis(4-pyridyl)cyclobutane
CID 5241755
1,2,3,4-Tetra-(4-pyridyl)-butane
CID 12946959
4-(2,3,4-Tripyridin-4-ylcyclobuta-1,3-dien-1-yl)pyridine
CID 57203843
(4-([2,2':6',2''-Terpyridin]-4'-yl)phenyl)boronic acid
CID 85798657
5-Bromo-2-(6-pyridin-3-yl-3-pyridinyl)pyridine
CID 90182458
4-(6-Bromo-3-pyridinyl)-2,6-dipyridin-2-ylpyridine
CID 90918546
Tetra(pyridin-4-yl)methane
CID 91472743
p-Bromophenylterpyridine
CID 129654451
3-(3-Pyridin-3-yl-2,4-dipyridin-4-ylcyclobutyl)pyridine
CID 139203415
1,1,2,2-Tetra(pyridin-4-yl)ethene
CID 154027543

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid?
The IUPAC name of 3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid (CID 157289506) is 3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid.
What is the SMILES notation for 3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid?
The canonical SMILES for 3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid is Brc1cncc(-c2cccnc2)c1.Brc1cncc(Br)c1.OB(O)c1cccnc1.
What is the InChIKey of 3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid?
The InChIKey is BAQFLKVBEJGAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2.C5H6BNO2.C5H3Br2N/c11-10-4-9(6-13-7-10)8-2-1-3-12-5-8;8-6(9)5-2-1-3-7-4-5;6-4-1-5(7)3-8-2-4/h1-7H;1-4,8-9H;1-3H.
What are the key properties of 3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid?
3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid has a molecular weight of 594.90 g/mol, XLogP of 4.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-pyridin-3-ylpyridine;3,5-dibromopyridine;pyridin-3-ylboronic acid is sourced from PubChem (CID 157289506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).