2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile

C13H13BN2O2 — CID 58424098

IUPAC2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(B2OCC(C)(C)CO2)c1
InChIInChI=1S/C13H13BN2O2/c1-13(2)8-17-14(18-9-13)12-6-11(16-3)5-4-10(12)7-15/h4-6H,8-9H2,1-2H3
InChIKeyZUXJCAOJBZVJMJ-UHFFFAOYSA-N
MW240.07 g/mol
LogP1.88
Rot. Bonds1

About 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile

2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile (PubChem CID 58424098) has the molecular formula C13H13BN2O2 and a molecular weight of 240.07 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile
PubChem CID58424098
Molecular FormulaC13H13BN2O2
Molecular Weight240.07 g/mol
Exact Mass240.11
IUPAC Name2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile
SMILES[C-]#[N+]c1ccc(C#N)c(B2OCC(C)(C)CO2)c1
InChIInChI=1S/C13H13BN2O2/c1-13(2)8-17-14(18-9-13)12-6-11(16-3)5-4-10(12)7-15/h4-6H,8-9H2,1-2H3
InChIKeyZUXJCAOJBZVJMJ-UHFFFAOYSA-N
XLogP1.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.07
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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)-4-isocyanobenzonitrile?
The IUPAC name of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile (CID 58424098) is 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile.
What is the SMILES notation for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile?
The canonical SMILES for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile is [C-]#[N+]c1ccc(C#N)c(B2OCC(C)(C)CO2)c1.
What is the InChIKey of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile?
The InChIKey is ZUXJCAOJBZVJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN2O2/c1-13(2)8-17-14(18-9-13)12-6-11(16-3)5-4-10(12)7-15/h4-6H,8-9H2,1-2H3.
What are the key properties of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile?
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile has a molecular weight of 240.07 g/mol, XLogP of 1.88, 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)-4-isocyanobenzonitrile is sourced from PubChem (CID 58424098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).