(5-bromo-1H-indol-2-yl)boronic acid

C8H7BBrNO2 — CID 53408103

IUPAC(5-bromo-1H-indol-2-yl)boronic acid
SMILESOB(O)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C8H7BBrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11-13H
InChIKeyJXTZTULSEGBGMA-UHFFFAOYSA-N
MW239.87 g/mol
LogP0.61
Rot. Bonds1

About (5-bromo-1H-indol-2-yl)boronic acid

(5-bromo-1H-indol-2-yl)boronic acid (PubChem CID 53408103) has the molecular formula C8H7BBrNO2 and a molecular weight of 239.87 g/mol. Its IUPAC name is (5-bromo-1H-indol-2-yl)boronic acid.

Molecular Properties

Compound Name(5-bromo-1H-indol-2-yl)boronic acid
PubChem CID53408103
Molecular FormulaC8H7BBrNO2
Molecular Weight239.87 g/mol
Exact Mass238.98
IUPAC Name(5-bromo-1H-indol-2-yl)boronic acid
SMILESOB(O)c1cc2cc(Br)ccc2[nH]1
InChIInChI=1S/C8H7BBrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11-13H
InChIKeyJXTZTULSEGBGMA-UHFFFAOYSA-N
XLogP0.61
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.87
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 (5-bromo-1H-indol-2-yl)boronic acid?
The IUPAC name of (5-bromo-1H-indol-2-yl)boronic acid (CID 53408103) is (5-bromo-1H-indol-2-yl)boronic acid.
What is the SMILES notation for (5-bromo-1H-indol-2-yl)boronic acid?
The canonical SMILES for (5-bromo-1H-indol-2-yl)boronic acid is OB(O)c1cc2cc(Br)ccc2[nH]1.
What is the InChIKey of (5-bromo-1H-indol-2-yl)boronic acid?
The InChIKey is JXTZTULSEGBGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BBrNO2/c10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h1-4,11-13H.
What are the key properties of (5-bromo-1H-indol-2-yl)boronic acid?
(5-bromo-1H-indol-2-yl)boronic acid has a molecular weight of 239.87 g/mol, XLogP of 0.61, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-indol-2-yl)boronic acid is sourced from PubChem (CID 53408103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).