(2-bromo-5-formylphenyl)boronic acid

C7H6BBrO3 — CID 71732197

IUPAC(2-bromo-5-formylphenyl)boronic acid
SMILESO=Cc1ccc(Br)c(B(O)O)c1
InChIInChI=1S/C7H6BBrO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4,11-12H
InChIKeyBCVVNWPBPWTKLG-UHFFFAOYSA-N
MW228.84 g/mol
LogP-0.06
Rot. Bonds2

About (2-bromo-5-formylphenyl)boronic acid

(2-bromo-5-formylphenyl)boronic acid (PubChem CID 71732197) has the molecular formula C7H6BBrO3 and a molecular weight of 228.84 g/mol. Its IUPAC name is (2-bromo-5-formylphenyl)boronic acid.

Molecular Properties

Compound Name(2-bromo-5-formylphenyl)boronic acid
PubChem CID71732197
Molecular FormulaC7H6BBrO3
Molecular Weight228.84 g/mol
Exact Mass227.96
IUPAC Name(2-bromo-5-formylphenyl)boronic acid
SMILESO=Cc1ccc(Br)c(B(O)O)c1
InChIInChI=1S/C7H6BBrO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4,11-12H
InChIKeyBCVVNWPBPWTKLG-UHFFFAOYSA-N
XLogP-0.06
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.84
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-chloro-4-formylphenyl)boronic acid
CID 53216420
[4-formyl-2-(trifluoromethyl)phenyl]boronic acid
CID 74892466
(2-cyano-4-formylphenyl)boronic acid
CID 178013294
4-bromo-3-(2-oxopropyl)benzaldehyde
CID 118823007
4-acetyl-3-bromobenzaldehyde
CID 170904389
4-bromo-3-nitrobenzaldehyde
CID 808792
(2,3,4-tribromophenyl)boronic acid;zinc
CID 175795604
(2,4-dibromophenyl)boronic acid
CID 90419202
N,N-dimethylmethanamine;(4-formylphenyl)boronic acid
CID 144500695
2,4-diformylbenzoic acid
CID 22491758
2-bromo-5-hydroxybenzaldehyde;3-hydroxybenzaldehyde;molecular bromine
CID 162110938
4-bromo-3-(3-chloropropanoyl)benzaldehyde
CID 134627856

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-formylphenyl)boronic acid?
The IUPAC name of (2-bromo-5-formylphenyl)boronic acid (CID 71732197) is (2-bromo-5-formylphenyl)boronic acid.
What is the SMILES notation for (2-bromo-5-formylphenyl)boronic acid?
The canonical SMILES for (2-bromo-5-formylphenyl)boronic acid is O=Cc1ccc(Br)c(B(O)O)c1.
What is the InChIKey of (2-bromo-5-formylphenyl)boronic acid?
The InChIKey is BCVVNWPBPWTKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BBrO3/c9-7-2-1-5(4-10)3-6(7)8(11)12/h1-4,11-12H.
What are the key properties of (2-bromo-5-formylphenyl)boronic acid?
(2-bromo-5-formylphenyl)boronic acid has a molecular weight of 228.84 g/mol, XLogP of -0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-formylphenyl)boronic acid is sourced from PubChem (CID 71732197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).