(4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid

C12H16BNO2 — CID 91827855

IUPAC(4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid
SMILESCC(C)(C)COB(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16BNO2/c1-12(2,3)9-16-13(15)11-6-4-10(8-14)5-7-11/h4-7,15H,9H2,1-3H3
InChIKeyWPLFCBKBONNHIB-UHFFFAOYSA-N
MW217.08 g/mol
LogP1.31
Rot. Bonds3

About (4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid

(4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid (PubChem CID 91827855) has the molecular formula C12H16BNO2 and a molecular weight of 217.08 g/mol. Its IUPAC name is (4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid.

Molecular Properties

Compound Name(4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid
PubChem CID91827855
Molecular FormulaC12H16BNO2
Molecular Weight217.08 g/mol
Exact Mass217.13
IUPAC Name(4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid
SMILESCC(C)(C)COB(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16BNO2/c1-12(2,3)9-16-13(15)11-6-4-10(8-14)5-7-11/h4-7,15H,9H2,1-3H3
InChIKeyWPLFCBKBONNHIB-UHFFFAOYSA-N
XLogP1.31
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.08
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-dimethylboranylbenzonitrile
CID 58436934
[4-(4-cyanophenoxy)phenyl]boronic acid
CID 23642221
4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
CID 115481716
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile
CID 121248303
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
4-(2-cyano-2-methylpropyl)benzonitrile
CID 11830101
4-(2-methylbutan-2-yl)benzonitrile
CID 20726493
2-(4-cyanophenyl)-N-(2-ethoxy-2-methylpropyl)acetamide
CID 114942410
4-(5,5-dimethylhexanoyl)benzonitrile
CID 157255786
4-[2-[(2-methylpropan-2-yl)oxy]acetyl]benzonitrile
CID 43800326
N-(4-cyanophenyl)-2,2-dimethylpropanamide
CID 4927441

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid?
The IUPAC name of (4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid (CID 91827855) is (4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid.
What is the SMILES notation for (4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid?
The canonical SMILES for (4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid is CC(C)(C)COB(O)c1ccc(C#N)cc1.
What is the InChIKey of (4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid?
The InChIKey is WPLFCBKBONNHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO2/c1-12(2,3)9-16-13(15)11-6-4-10(8-14)5-7-11/h4-7,15H,9H2,1-3H3.
What are the key properties of (4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid?
(4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid has a molecular weight of 217.08 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)-(2,2-dimethylpropoxy)borinic acid is sourced from PubChem (CID 91827855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).