(4-cyano-2-propan-2-ylphenyl)boronic acid

C10H12BNO2 — CID 156667086

IUPAC(4-cyano-2-propan-2-ylphenyl)boronic acid
SMILESCC(C)c1cc(C#N)ccc1B(O)O
InChIInChI=1S/C10H12BNO2/c1-7(2)9-5-8(6-12)3-4-10(9)11(13)14/h3-5,7,13-14H,1-2H3
InChIKeyVXEHZRJSPVDOND-UHFFFAOYSA-N
MW189.02 g/mol
LogP0.36
Rot. Bonds2

About (4-cyano-2-propan-2-ylphenyl)boronic acid

(4-cyano-2-propan-2-ylphenyl)boronic acid (PubChem CID 156667086) has the molecular formula C10H12BNO2 and a molecular weight of 189.02 g/mol. Its IUPAC name is (4-cyano-2-propan-2-ylphenyl)boronic acid.

Molecular Properties

Compound Name(4-cyano-2-propan-2-ylphenyl)boronic acid
PubChem CID156667086
Molecular FormulaC10H12BNO2
Molecular Weight189.02 g/mol
Exact Mass189.10
IUPAC Name(4-cyano-2-propan-2-ylphenyl)boronic acid
SMILESCC(C)c1cc(C#N)ccc1B(O)O
InChIInChI=1S/C10H12BNO2/c1-7(2)9-5-8(6-12)3-4-10(9)11(13)14/h3-5,7,13-14H,1-2H3
InChIKeyVXEHZRJSPVDOND-UHFFFAOYSA-N
XLogP0.36
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.02
LogP ≤ 50.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4-cyano-2-propan-2-ylphenyl)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

4-piperidin-1-yl-3-propan-2-ylbenzonitrile
CID 84692083
4-propan-2-yl-3-prop-1-en-2-ylbenzonitrile
CID 177368141
3,4,5-tri(propan-2-yl)benzonitrile
CID 142404502
5-cyano-2-propan-2-ylbenzenecarbothioic S-acid
CID 141177242
3-[(1R)-1-aminoethyl]-4-hydroxybenzonitrile
CID 121233508
2-(2-amino-5-cyanophenyl)propanoic acid
CID 130135497
4-(2-methylpropoxy)-3-propan-2-ylbenzonitrile
CID 82263972
2-(4-cyano-2-propan-2-ylphenoxy)acetic acid
CID 126600902
[4-cyano-2-(methoxymethoxy)phenyl]boronic acid
CID 170993970
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
2-[(1R)-1-aminoethyl]-5-cyanobenzoic acid
CID 131081776

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2-propan-2-ylphenyl)boronic acid?
The IUPAC name of (4-cyano-2-propan-2-ylphenyl)boronic acid (CID 156667086) is (4-cyano-2-propan-2-ylphenyl)boronic acid.
What is the SMILES notation for (4-cyano-2-propan-2-ylphenyl)boronic acid?
The canonical SMILES for (4-cyano-2-propan-2-ylphenyl)boronic acid is CC(C)c1cc(C#N)ccc1B(O)O.
What is the InChIKey of (4-cyano-2-propan-2-ylphenyl)boronic acid?
The InChIKey is VXEHZRJSPVDOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO2/c1-7(2)9-5-8(6-12)3-4-10(9)11(13)14/h3-5,7,13-14H,1-2H3.
What are the key properties of (4-cyano-2-propan-2-ylphenyl)boronic acid?
(4-cyano-2-propan-2-ylphenyl)boronic acid has a molecular weight of 189.02 g/mol, XLogP of 0.36, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2-propan-2-ylphenyl)boronic acid is sourced from PubChem (CID 156667086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).