(4-aminophenyl)boronic acid

C6H8BNO2 — CID 2734615

IUPAC(4-aminophenyl)boronic acid
SMILESNc1ccc(B(O)O)cc1
InChIInChI=1S/C6H8BNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2
InChIKeyMKPDAJWEBQRQCO-UHFFFAOYSA-N
MW136.95 g/mol
LogP-1.05
Rot. Bonds1

About (4-aminophenyl)boronic acid

(4-aminophenyl)boronic acid (PubChem CID 2734615) has the molecular formula C6H8BNO2 and a molecular weight of 136.95 g/mol. Its IUPAC name is (4-aminophenyl)boronic acid.

Molecular Properties

Compound Name(4-aminophenyl)boronic acid
PubChem CID2734615
Molecular FormulaC6H8BNO2
Molecular Weight136.95 g/mol
Exact Mass137.06
IUPAC Name(4-aminophenyl)boronic acid
SMILESNc1ccc(B(O)O)cc1
InChIInChI=1S/C6H8BNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2
InChIKeyMKPDAJWEBQRQCO-UHFFFAOYSA-N
XLogP-1.05
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.95
LogP ≤ 5-1.05
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?
The IUPAC name of (4-aminophenyl)boronic acid (CID 2734615) is (4-aminophenyl)boronic acid.
What is the SMILES notation for (4-aminophenyl)boronic acid?
The canonical SMILES for (4-aminophenyl)boronic acid is Nc1ccc(B(O)O)cc1.
What is the InChIKey of (4-aminophenyl)boronic acid?
The InChIKey is MKPDAJWEBQRQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8BNO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H,8H2.
What are the key properties of (4-aminophenyl)boronic acid?
(4-aminophenyl)boronic acid has a molecular weight of 136.95 g/mol, XLogP of -1.05, 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 is sourced from PubChem (CID 2734615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).