[2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid

C14H13BN2O3 — CID 158699237

IUPAC[2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid
SMILESCC(=O)c1ccc(/N=N/c2ccccc2B(O)O)cc1
InChIInChI=1S/C14H13BN2O3/c1-10(18)11-6-8-12(9-7-11)16-17-14-5-3-2-4-13(14)15(19)20/h2-9,19-20H,1H3/b17-16+
InChIKeyNKINECHULYWNBH-WUKNDPDISA-N
MW268.08 g/mol
LogP1.98
Rot. Bonds4

About [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid

[2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid (PubChem CID 158699237) has the molecular formula C14H13BN2O3 and a molecular weight of 268.08 g/mol. Its IUPAC name is [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid
PubChem CID158699237
Molecular FormulaC14H13BN2O3
Molecular Weight268.08 g/mol
Exact Mass268.10
IUPAC Name[2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid
SMILESCC(=O)c1ccc(/N=N/c2ccccc2B(O)O)cc1
InChIInChI=1S/C14H13BN2O3/c1-10(18)11-6-8-12(9-7-11)16-17-14-5-3-2-4-13(14)15(19)20/h2-9,19-20H,1H3/b17-16+
InChIKeyNKINECHULYWNBH-WUKNDPDISA-N
XLogP1.98
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.08
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[(4-methoxycarbonylphenyl)diazenyl]phenyl]boronic acid
CID 153366084
ethane;1-(4-phenyldiazenylphenyl)ethanone
CID 165138177
4-[(2-sulfanylphenyl)diazenyl]benzoic acid
CID 175186091
1-[4-[(2-hydroxy-5-methylphenyl)diazenyl]phenyl]ethanone
CID 3514586
4-phenyldiazenylbenzoic acid
CID 15276
1-[4-[(2-azido-3-phenylphenyl)diazenyl]phenyl]ethanone
CID 141272369
methyl-(4-methylphenyl)diazene;bis(1-(4-methylphenyl)ethanone)
CID 159441223
2-[[4-(methylamino)phenyl]diazenyl]benzoic acid
CID 13038165
1-[4-[[4-[[4-(ethylamino)phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216733
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
1-(4-acetylphenyl)ethanone;methane
CID 159515104
1-[4-[[4-[ethyl(methyl)amino]phenyl]diazenyl]phenyl]ethanone
CID 3287675

Frequently Asked Questions

What is the IUPAC name of [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid?
The IUPAC name of [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid (CID 158699237) is [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid?
The canonical SMILES for [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid is CC(=O)c1ccc(/N=N/c2ccccc2B(O)O)cc1.
What is the InChIKey of [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid?
The InChIKey is NKINECHULYWNBH-WUKNDPDISA-N. The full InChI is InChI=1S/C14H13BN2O3/c1-10(18)11-6-8-12(9-7-11)16-17-14-5-3-2-4-13(14)15(19)20/h2-9,19-20H,1H3/b17-16+.
What are the key properties of [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid?
[2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid has a molecular weight of 268.08 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-acetylphenyl)diazenyl]phenyl]boronic acid is sourced from PubChem (CID 158699237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).