(2-bromopyrimidin-5-yl)boronic acid

C4H4BBrN2O2 — CID 46864096

IUPAC(2-bromopyrimidin-5-yl)boronic acid
SMILESOB(O)c1cnc(Br)nc1
InChIInChI=1S/C4H4BBrN2O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H
InChIKeyMEMXJKWSPHJIQF-UHFFFAOYSA-N
MW202.80 g/mol
LogP-1.08
Rot. Bonds1

About (2-bromopyrimidin-5-yl)boronic acid

(2-bromopyrimidin-5-yl)boronic acid (PubChem CID 46864096) has the molecular formula C4H4BBrN2O2 and a molecular weight of 202.80 g/mol. Its IUPAC name is (2-bromopyrimidin-5-yl)boronic acid.

Molecular Properties

Compound Name(2-bromopyrimidin-5-yl)boronic acid
PubChem CID46864096
Molecular FormulaC4H4BBrN2O2
Molecular Weight202.80 g/mol
Exact Mass201.95
IUPAC Name(2-bromopyrimidin-5-yl)boronic acid
SMILESOB(O)c1cnc(Br)nc1
InChIInChI=1S/C4H4BBrN2O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H
InChIKeyMEMXJKWSPHJIQF-UHFFFAOYSA-N
XLogP-1.08
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.80
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-bromopyrimidin-5-yl)boronic acid?
The IUPAC name of (2-bromopyrimidin-5-yl)boronic acid (CID 46864096) is (2-bromopyrimidin-5-yl)boronic acid.
What is the SMILES notation for (2-bromopyrimidin-5-yl)boronic acid?
The canonical SMILES for (2-bromopyrimidin-5-yl)boronic acid is OB(O)c1cnc(Br)nc1.
What is the InChIKey of (2-bromopyrimidin-5-yl)boronic acid?
The InChIKey is MEMXJKWSPHJIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4BBrN2O2/c6-4-7-1-3(2-8-4)5(9)10/h1-2,9-10H.
What are the key properties of (2-bromopyrimidin-5-yl)boronic acid?
(2-bromopyrimidin-5-yl)boronic acid has a molecular weight of 202.80 g/mol, XLogP of -1.08, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromopyrimidin-5-yl)boronic acid is sourced from PubChem (CID 46864096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).