(6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid

C7H9BBrNO2 — CID 44755186

IUPAC(6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid
SMILESCc1cc(Br)nc(C)c1B(O)O
InChIInChI=1S/C7H9BBrNO2/c1-4-3-6(9)10-5(2)7(4)8(11)12/h3,11-12H,1-2H3
InChIKeyGXXITYQLWOMIEM-UHFFFAOYSA-N
MW229.87 g/mol
LogP0.14
Rot. Bonds1

About (6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid

(6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid (PubChem CID 44755186) has the molecular formula C7H9BBrNO2 and a molecular weight of 229.87 g/mol. Its IUPAC name is (6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid.

Molecular Properties

Compound Name(6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid
PubChem CID44755186
Molecular FormulaC7H9BBrNO2
Molecular Weight229.87 g/mol
Exact Mass228.99
IUPAC Name(6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid
SMILESCc1cc(Br)nc(C)c1B(O)O
InChIInChI=1S/C7H9BBrNO2/c1-4-3-6(9)10-5(2)7(4)8(11)12/h3,11-12H,1-2H3
InChIKeyGXXITYQLWOMIEM-UHFFFAOYSA-N
XLogP0.14
TPSA53.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.87
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid?
The IUPAC name of (6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid (CID 44755186) is (6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid.
What is the SMILES notation for (6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid?
The canonical SMILES for (6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid is Cc1cc(Br)nc(C)c1B(O)O.
What is the InChIKey of (6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid?
The InChIKey is GXXITYQLWOMIEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BBrNO2/c1-4-3-6(9)10-5(2)7(4)8(11)12/h3,11-12H,1-2H3.
What are the key properties of (6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid?
(6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid has a molecular weight of 229.87 g/mol, XLogP of 0.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2,4-dimethyl-3-pyridinyl)boronic acid is sourced from PubChem (CID 44755186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).