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

C14H18BNO2 — CID 53426670

IUPAC4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCc1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H18BNO2/c1-10-6-7-11(9-16)12(8-10)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
InChIKeyWJDTUXBXJIUSRQ-UHFFFAOYSA-N
MW243.11 g/mol
LogP2.17
Rot. Bonds1

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

4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 53426670) has the molecular formula C14H18BNO2 and a molecular weight of 243.11 g/mol. Its IUPAC name is 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID53426670
Molecular FormulaC14H18BNO2
Molecular Weight243.11 g/mol
Exact Mass243.14
IUPAC Name4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCc1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H18BNO2/c1-10-6-7-11(9-16)12(8-10)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3
InChIKeyWJDTUXBXJIUSRQ-UHFFFAOYSA-N
XLogP2.17
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.11
LogP ≤ 52.17
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-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 53426670) is 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is Cc1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is WJDTUXBXJIUSRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO2/c1-10-6-7-11(9-16)12(8-10)15-17-13(2,3)14(4,5)18-15/h6-8H,1-5H3.
What are the key properties of 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 243.11 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 53426670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).