(5-bromo-2-pyridinyl)methylboronic acid

C6H7BBrNO2 — CID 104811315

IUPAC(5-bromo-2-pyridinyl)methylboronic acid
SMILESOB(O)Cc1ccc(Br)cn1
InChIInChI=1S/C6H7BBrNO2/c8-5-1-2-6(9-4-5)3-7(10)11/h1-2,4,10-11H,3H2
InChIKeyNICYUAYGEJMKIU-UHFFFAOYSA-N
MW215.84 g/mol
LogP0.40
Rot. Bonds2

About (5-bromo-2-pyridinyl)methylboronic acid

(5-bromo-2-pyridinyl)methylboronic acid (PubChem CID 104811315) has the molecular formula C6H7BBrNO2 and a molecular weight of 215.84 g/mol. Its IUPAC name is (5-bromo-2-pyridinyl)methylboronic acid.

Molecular Properties

Compound Name(5-bromo-2-pyridinyl)methylboronic acid
PubChem CID104811315
Molecular FormulaC6H7BBrNO2
Molecular Weight215.84 g/mol
Exact Mass214.98
IUPAC Name(5-bromo-2-pyridinyl)methylboronic acid
SMILESOB(O)Cc1ccc(Br)cn1
InChIInChI=1S/C6H7BBrNO2/c8-5-1-2-6(9-4-5)3-7(10)11/h1-2,4,10-11H,3H2
InChIKeyNICYUAYGEJMKIU-UHFFFAOYSA-N
XLogP0.40
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.84
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5-bromo-2-pyridinyl)methylboronic acid 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

3-(5-bromo-2-pyridinyl)-2-hydroxypropanal
CID 104802202
(5-bromo-2-pyridinyl)methylphosphonic acid
CID 53363175
2-(5-bromo-2-pyridinyl)-N'-hydroxyethanimidamide
CID 130167206
5-bromo-2-(isocyanomethyl)pyridine
CID 58496299
1-(5-bromo-2-pyridinyl)-2-methylpentan-3-ol
CID 104810070
4-(5-bromo-2-pyridinyl)butan-2-one
CID 104799733
(5-bromo-2-pyridinyl)methyl dihydrogen phosphate
CID 174977338
1-(5-bromo-2-pyridinyl)-3,3-dimethylbutan-2-ol
CID 63200943
(2S)-3-(5-bromo-2-pyridinyl)-1,1,1-trifluoropropan-2-ol
CID 104800606
(5-bromo-2-pyridinyl)methyl acetate
CID 66893537
5-bromo-2-[(4-bromophenyl)sulfanylmethyl]pyridine
CID 115622309
5-bromo-2-[2-(fluoromethylsulfonyl)ethyl]pyridine
CID 161296269

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-pyridinyl)methylboronic acid?
The IUPAC name of (5-bromo-2-pyridinyl)methylboronic acid (CID 104811315) is (5-bromo-2-pyridinyl)methylboronic acid.
What is the SMILES notation for (5-bromo-2-pyridinyl)methylboronic acid?
The canonical SMILES for (5-bromo-2-pyridinyl)methylboronic acid is OB(O)Cc1ccc(Br)cn1.
What is the InChIKey of (5-bromo-2-pyridinyl)methylboronic acid?
The InChIKey is NICYUAYGEJMKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BBrNO2/c8-5-1-2-6(9-4-5)3-7(10)11/h1-2,4,10-11H,3H2.
What are the key properties of (5-bromo-2-pyridinyl)methylboronic acid?
(5-bromo-2-pyridinyl)methylboronic acid has a molecular weight of 215.84 g/mol, XLogP of 0.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-pyridinyl)methylboronic acid is sourced from PubChem (CID 104811315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).