[3-(propanoyldiazenyl)phenyl]boronic acid

C9H11BN2O3 — CID 91290809

IUPAC[3-(propanoyldiazenyl)phenyl]boronic acid
SMILESCCC(=O)/N=N/c1cccc(B(O)O)c1
InChIInChI=1S/C9H11BN2O3/c1-2-9(13)12-11-8-5-3-4-7(6-8)10(14)15/h3-6,14-15H,2H2,1H3/b12-11+
InChIKeyXSASEYYCRRIOGU-VAWYXSNFSA-N
MW206.01 g/mol
LogP0.39
Rot. Bonds3

About [3-(propanoyldiazenyl)phenyl]boronic acid

[3-(propanoyldiazenyl)phenyl]boronic acid (PubChem CID 91290809) has the molecular formula C9H11BN2O3 and a molecular weight of 206.01 g/mol. Its IUPAC name is [3-(propanoyldiazenyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(propanoyldiazenyl)phenyl]boronic acid
PubChem CID91290809
Molecular FormulaC9H11BN2O3
Molecular Weight206.01 g/mol
Exact Mass206.09
IUPAC Name[3-(propanoyldiazenyl)phenyl]boronic acid
SMILESCCC(=O)/N=N/c1cccc(B(O)O)c1
InChIInChI=1S/C9H11BN2O3/c1-2-9(13)12-11-8-5-3-4-7(6-8)10(14)15/h3-6,14-15H,2H2,1H3/b12-11+
InChIKeyXSASEYYCRRIOGU-VAWYXSNFSA-N
XLogP0.39
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.01
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of [3-(propanoyldiazenyl)phenyl]boronic acid?
The IUPAC name of [3-(propanoyldiazenyl)phenyl]boronic acid (CID 91290809) is [3-(propanoyldiazenyl)phenyl]boronic acid.
What is the SMILES notation for [3-(propanoyldiazenyl)phenyl]boronic acid?
The canonical SMILES for [3-(propanoyldiazenyl)phenyl]boronic acid is CCC(=O)/N=N/c1cccc(B(O)O)c1.
What is the InChIKey of [3-(propanoyldiazenyl)phenyl]boronic acid?
The InChIKey is XSASEYYCRRIOGU-VAWYXSNFSA-N. The full InChI is InChI=1S/C9H11BN2O3/c1-2-9(13)12-11-8-5-3-4-7(6-8)10(14)15/h3-6,14-15H,2H2,1H3/b12-11+.
What are the key properties of [3-(propanoyldiazenyl)phenyl]boronic acid?
[3-(propanoyldiazenyl)phenyl]boronic acid has a molecular weight of 206.01 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(propanoyldiazenyl)phenyl]boronic acid is sourced from PubChem (CID 91290809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).