2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

C12H14BNO2 — CID 4198004

IUPAC2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESCC1(C)COB(c2ccccc2C#N)OC1
InChIInChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,8-9H2,1-2H3
InChIKeyQHAYLPAKZXKQSE-UHFFFAOYSA-N
MW215.06 g/mol
LogP1.33
Rot. Bonds1

About 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile

2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile (PubChem CID 4198004) has the molecular formula C12H14BNO2 and a molecular weight of 215.06 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
PubChem CID4198004
Molecular FormulaC12H14BNO2
Molecular Weight215.06 g/mol
Exact Mass215.11
IUPAC Name2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile
SMILESCC1(C)COB(c2ccccc2C#N)OC1
InChIInChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,8-9H2,1-2H3
InChIKeyQHAYLPAKZXKQSE-UHFFFAOYSA-N
XLogP1.33
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.06
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The IUPAC name of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile (CID 4198004) is 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile.
What is the SMILES notation for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The canonical SMILES for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is CC1(C)COB(c2ccccc2C#N)OC1.
What is the InChIKey of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
The InChIKey is QHAYLPAKZXKQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BNO2/c1-12(2)8-15-13(16-9-12)11-6-4-3-5-10(11)7-14/h3-6H,8-9H2,1-2H3.
What are the key properties of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile?
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile has a molecular weight of 215.06 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)benzonitrile is sourced from PubChem (CID 4198004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).