[4-(4-chloroanilino)phenyl]boronic acid

C12H11BClNO2 — CID 19048515

IUPAC[4-(4-chloroanilino)phenyl]boronic acid
SMILESOB(O)c1ccc(Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H11BClNO2/c14-10-3-7-12(8-4-10)15-11-5-1-9(2-6-11)13(16)17/h1-8,15-17H
InChIKeyWUPLXDUXQQBGFW-UHFFFAOYSA-N
MW247.49 g/mol
LogP1.76
Rot. Bonds3

About [4-(4-chloroanilino)phenyl]boronic acid

[4-(4-chloroanilino)phenyl]boronic acid (PubChem CID 19048515) has the molecular formula C12H11BClNO2 and a molecular weight of 247.49 g/mol. Its IUPAC name is [4-(4-chloroanilino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-chloroanilino)phenyl]boronic acid
PubChem CID19048515
Molecular FormulaC12H11BClNO2
Molecular Weight247.49 g/mol
Exact Mass247.06
IUPAC Name[4-(4-chloroanilino)phenyl]boronic acid
SMILESOB(O)c1ccc(Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C12H11BClNO2/c14-10-3-7-12(8-4-10)15-11-5-1-9(2-6-11)13(16)17/h1-8,15-17H
InChIKeyWUPLXDUXQQBGFW-UHFFFAOYSA-N
XLogP1.76
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.49
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [4-(4-chloroanilino)phenyl]boronic acid?
The IUPAC name of [4-(4-chloroanilino)phenyl]boronic acid (CID 19048515) is [4-(4-chloroanilino)phenyl]boronic acid.
What is the SMILES notation for [4-(4-chloroanilino)phenyl]boronic acid?
The canonical SMILES for [4-(4-chloroanilino)phenyl]boronic acid is OB(O)c1ccc(Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-(4-chloroanilino)phenyl]boronic acid?
The InChIKey is WUPLXDUXQQBGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BClNO2/c14-10-3-7-12(8-4-10)15-11-5-1-9(2-6-11)13(16)17/h1-8,15-17H.
What are the key properties of [4-(4-chloroanilino)phenyl]boronic acid?
[4-(4-chloroanilino)phenyl]boronic acid has a molecular weight of 247.49 g/mol, XLogP of 1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloroanilino)phenyl]boronic acid is sourced from PubChem (CID 19048515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).