2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile

C16H22BNO2 — CID 56973165

IUPAC2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
SMILESCc1cc(CB2OC(C)(C)C(C)(C)O2)cc(C)c1C#N
InChIInChI=1S/C16H22BNO2/c1-11-7-13(8-12(2)14(11)10-18)9-17-19-15(3,4)16(5,6)20-17/h7-8H,9H2,1-6H3
InChIKeyURNGCOWRNFXVNA-UHFFFAOYSA-N
MW271.17 g/mol
LogP3.35
Rot. Bonds2

About 2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile

2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile (PubChem CID 56973165) has the molecular formula C16H22BNO2 and a molecular weight of 271.17 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
PubChem CID56973165
Molecular FormulaC16H22BNO2
Molecular Weight271.17 g/mol
Exact Mass271.17
IUPAC Name2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile
SMILESCc1cc(CB2OC(C)(C)C(C)(C)O2)cc(C)c1C#N
InChIInChI=1S/C16H22BNO2/c1-11-7-13(8-12(2)14(11)10-18)9-17-19-15(3,4)16(5,6)20-17/h7-8H,9H2,1-6H3
InChIKeyURNGCOWRNFXVNA-UHFFFAOYSA-N
XLogP3.35
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.17
LogP ≤ 53.35
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 2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
The IUPAC name of 2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile (CID 56973165) is 2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
The canonical SMILES for 2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile is Cc1cc(CB2OC(C)(C)C(C)(C)O2)cc(C)c1C#N.
What is the InChIKey of 2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
The InChIKey is URNGCOWRNFXVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO2/c1-11-7-13(8-12(2)14(11)10-18)9-17-19-15(3,4)16(5,6)20-17/h7-8H,9H2,1-6H3.
What are the key properties of 2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile?
2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile has a molecular weight of 271.17 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]benzonitrile is sourced from PubChem (CID 56973165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).