[3-(2-cyanopropan-2-yl)phenoxy]boronic acid

C10H12BNO3 — CID 142760062

IUPAC[3-(2-cyanopropan-2-yl)phenoxy]boronic acid
SMILESCC(C)(C#N)c1cccc(OB(O)O)c1
InChIInChI=1S/C10H12BNO3/c1-10(2,7-12)8-4-3-5-9(6-8)15-11(13)14/h3-6,13-14H,1-2H3
InChIKeyDXSTUFMJXLUCJQ-UHFFFAOYSA-N
MW205.02 g/mol
LogP0.84
Rot. Bonds3

About [3-(2-cyanopropan-2-yl)phenoxy]boronic acid

[3-(2-cyanopropan-2-yl)phenoxy]boronic acid (PubChem CID 142760062) has the molecular formula C10H12BNO3 and a molecular weight of 205.02 g/mol. Its IUPAC name is [3-(2-cyanopropan-2-yl)phenoxy]boronic acid.

Molecular Properties

Compound Name[3-(2-cyanopropan-2-yl)phenoxy]boronic acid
PubChem CID142760062
Molecular FormulaC10H12BNO3
Molecular Weight205.02 g/mol
Exact Mass205.09
IUPAC Name[3-(2-cyanopropan-2-yl)phenoxy]boronic acid
SMILESCC(C)(C#N)c1cccc(OB(O)O)c1
InChIInChI=1S/C10H12BNO3/c1-10(2,7-12)8-4-3-5-9(6-8)15-11(13)14/h3-6,13-14H,1-2H3
InChIKeyDXSTUFMJXLUCJQ-UHFFFAOYSA-N
XLogP0.84
TPSA73.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.02
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-aminophenoxy)phenyl]-2-methylpropanenitrile
CID 116996664
2-[3-[(2,6-dimethylphenyl)methoxy]phenyl]-2-methylpropanenitrile
CID 66875329
3-hydroxy-3-(3-methoxyphenyl)-2,2-dimethylbutanenitrile
CID 79130927
[4-[3-(trifluoromethyl)phenoxy]phenoxy]boronic acid
CID 142798495
2-[3-(2-cyanopropan-2-yl)phenyl]butan-2-yl cyanate
CID 126633725
2-(3-methoxyphenyl)-2-methylpent-4-enenitrile
CID 117049286
3,3,3-trifluoro-2-(3-methoxyphenyl)-2-methylpropanenitrile
CID 139942467
2-methyl-2-[3-(2-trimethylsilylethynyl)phenyl]propanenitrile
CID 67187299
2-(3-methoxyphenyl)-2-methylbutanedinitrile
CID 15429064
[3-(fluoromethoxy)phenoxy]boronic acid
CID 142763366
5-bromo-2-(3-tert-butylphenoxy)benzonitrile
CID 114891014
5-(3-tert-butylphenoxy)-2,2-dimethylpentanenitrile
CID 65257601

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyanopropan-2-yl)phenoxy]boronic acid?
The IUPAC name of [3-(2-cyanopropan-2-yl)phenoxy]boronic acid (CID 142760062) is [3-(2-cyanopropan-2-yl)phenoxy]boronic acid.
What is the SMILES notation for [3-(2-cyanopropan-2-yl)phenoxy]boronic acid?
The canonical SMILES for [3-(2-cyanopropan-2-yl)phenoxy]boronic acid is CC(C)(C#N)c1cccc(OB(O)O)c1.
What is the InChIKey of [3-(2-cyanopropan-2-yl)phenoxy]boronic acid?
The InChIKey is DXSTUFMJXLUCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BNO3/c1-10(2,7-12)8-4-3-5-9(6-8)15-11(13)14/h3-6,13-14H,1-2H3.
What are the key properties of [3-(2-cyanopropan-2-yl)phenoxy]boronic acid?
[3-(2-cyanopropan-2-yl)phenoxy]boronic acid has a molecular weight of 205.02 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-cyanopropan-2-yl)phenoxy]boronic acid is sourced from PubChem (CID 142760062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).