2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid

C12H12BBrClNO3 — CID 159669147

IUPAC2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid
SMILESBrc1ccccn1.OCc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C7H8BClO3.C5H4BrN/c9-7-2-1-6(8(11)12)3-5(7)4-10;6-5-3-1-2-4-7-5/h1-3,10-12H,4H2;1-4H
InChIKeyMTUFBCGYXGTWRM-UHFFFAOYSA-N
MW344.40 g/mol
LogP1.36
Rot. Bonds2

About 2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid

2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid (PubChem CID 159669147) has the molecular formula C12H12BBrClNO3 and a molecular weight of 344.40 g/mol. Its IUPAC name is 2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid
PubChem CID159669147
Molecular FormulaC12H12BBrClNO3
Molecular Weight344.40 g/mol
Exact Mass342.98
IUPAC Name2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid
SMILESBrc1ccccn1.OCc1cc(B(O)O)ccc1Cl
InChIInChI=1S/C7H8BClO3.C5H4BrN/c9-7-2-1-6(8(11)12)3-5(7)4-10;6-5-3-1-2-4-7-5/h1-3,10-12H,4H2;1-4H
InChIKeyMTUFBCGYXGTWRM-UHFFFAOYSA-N
XLogP1.36
TPSA73.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid?
The IUPAC name of 2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid (CID 159669147) is 2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid.
What is the SMILES notation for 2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid?
The canonical SMILES for 2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid is Brc1ccccn1.OCc1cc(B(O)O)ccc1Cl.
What is the InChIKey of 2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid?
The InChIKey is MTUFBCGYXGTWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BClO3.C5H4BrN/c9-7-2-1-6(8(11)12)3-5(7)4-10;6-5-3-1-2-4-7-5/h1-3,10-12H,4H2;1-4H.
What are the key properties of 2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid?
2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid has a molecular weight of 344.40 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopyridine;[4-chloro-3-(hydroxymethyl)phenyl]boronic acid is sourced from PubChem (CID 159669147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).