(4-aminophenyl)boronic acid;hydrochloride

C6H9BClNO2 — CID 2734614

IUPAC(4-aminophenyl)boronic acid;hydrochloride
SMILESCl.Nc1ccc(B(O)O)cc1
InChIInChI=1S/C6H8BNO2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,9-10H,8H2;1H
InChIKeyQBYGJJSFMOVYOA-UHFFFAOYSA-N
MW173.41 g/mol
LogP-0.63
Rot. Bonds1

About (4-aminophenyl)boronic acid;hydrochloride

(4-aminophenyl)boronic acid;hydrochloride (PubChem CID 2734614) has the molecular formula C6H9BClNO2 and a molecular weight of 173.41 g/mol. Its IUPAC name is (4-aminophenyl)boronic acid;hydrochloride.

Molecular Properties

Compound Name(4-aminophenyl)boronic acid;hydrochloride
PubChem CID2734614
Molecular FormulaC6H9BClNO2
Molecular Weight173.41 g/mol
Exact Mass173.04
IUPAC Name(4-aminophenyl)boronic acid;hydrochloride
SMILESCl.Nc1ccc(B(O)O)cc1
InChIInChI=1S/C6H8BNO2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,9-10H,8H2;1H
InChIKeyQBYGJJSFMOVYOA-UHFFFAOYSA-N
XLogP-0.63
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.41
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)boronic acid;hydrochloride?
The IUPAC name of (4-aminophenyl)boronic acid;hydrochloride (CID 2734614) is (4-aminophenyl)boronic acid;hydrochloride.
What is the SMILES notation for (4-aminophenyl)boronic acid;hydrochloride?
The canonical SMILES for (4-aminophenyl)boronic acid;hydrochloride is Cl.Nc1ccc(B(O)O)cc1.
What is the InChIKey of (4-aminophenyl)boronic acid;hydrochloride?
The InChIKey is QBYGJJSFMOVYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2.ClH/c8-6-3-1-5(2-4-6)7(9)10;/h1-4,9-10H,8H2;1H.
What are the key properties of (4-aminophenyl)boronic acid;hydrochloride?
(4-aminophenyl)boronic acid;hydrochloride has a molecular weight of 173.41 g/mol, XLogP of -0.63, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)boronic acid;hydrochloride is sourced from PubChem (CID 2734614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).