4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile

C14H18BNO2 — CID 11021090

IUPAC4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
SMILESCC1(C)OB(Cc2ccc(C#N)cc2)OC1(C)C
InChIInChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)9-11-5-7-12(10-16)8-6-11/h5-8H,9H2,1-4H3
InChIKeyIBNNFFDCOHDYJE-UHFFFAOYSA-N
MW243.11 g/mol
LogP2.73
Rot. Bonds2

About 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile

4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile (PubChem CID 11021090) has the molecular formula C14H18BNO2 and a molecular weight of 243.11 g/mol. Its IUPAC name is 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
PubChem CID11021090
Molecular FormulaC14H18BNO2
Molecular Weight243.11 g/mol
Exact Mass243.14
IUPAC Name4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
SMILESCC1(C)OB(Cc2ccc(C#N)cc2)OC1(C)C
InChIInChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)9-11-5-7-12(10-16)8-6-11/h5-8H,9H2,1-4H3
InChIKeyIBNNFFDCOHDYJE-UHFFFAOYSA-N
XLogP2.73
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 52.73
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 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
The IUPAC name of 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile (CID 11021090) is 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
The canonical SMILES for 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile is CC1(C)OB(Cc2ccc(C#N)cc2)OC1(C)C.
What is the InChIKey of 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
The InChIKey is IBNNFFDCOHDYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO2/c1-13(2)14(3,4)18-15(17-13)9-11-5-7-12(10-16)8-6-11/h5-8H,9H2,1-4H3.
What are the key properties of 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile has a molecular weight of 243.11 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 11021090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).