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

C24H25BFN3O3 — CID 157072767

IUPAC2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane
SMILESC1CCOC1.N#Cc1ccc(F)cc1.[C-]#[N+]c1ccc(C#N)c(B2OCC(C)(C)CO2)c1
InChIInChI=1S/C13H13BN2O2.C7H4FN.C4H8O/c1-13(2)8-17-14(18-9-13)12-6-11(16-3)5-4-10(12)7-15;8-7-3-1-6(5-9)2-4-7;1-2-4-5-3-1/h4-6H,8-9H2,1-2H3;1-4H;1-4H2
InChIKeyACPWOSIHSIPLCL-UHFFFAOYSA-N
MW433.29 g/mol
LogP4.37
Rot. Bonds1

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

2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane (PubChem CID 157072767) has the molecular formula C24H25BFN3O3 and a molecular weight of 433.29 g/mol. Its IUPAC name is 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane.

Molecular Properties

Compound Name2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane
PubChem CID157072767
Molecular FormulaC24H25BFN3O3
Molecular Weight433.29 g/mol
Exact Mass433.20
IUPAC Name2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane
SMILESC1CCOC1.N#Cc1ccc(F)cc1.[C-]#[N+]c1ccc(C#N)c(B2OCC(C)(C)CO2)c1
InChIInChI=1S/C13H13BN2O2.C7H4FN.C4H8O/c1-13(2)8-17-14(18-9-13)12-6-11(16-3)5-4-10(12)7-15;8-7-3-1-6(5-9)2-4-7;1-2-4-5-3-1/h4-6H,8-9H2,1-2H3;1-4H;1-4H2
InChIKeyACPWOSIHSIPLCL-UHFFFAOYSA-N
XLogP4.37
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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;4-fluorobenzonitrile;oxolane?
The IUPAC name of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane (CID 157072767) is 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane.
What is the SMILES notation for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane?
The canonical SMILES for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane is C1CCOC1.N#Cc1ccc(F)cc1.[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;4-fluorobenzonitrile;oxolane?
The InChIKey is ACPWOSIHSIPLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN2O2.C7H4FN.C4H8O/c1-13(2)8-17-14(18-9-13)12-6-11(16-3)5-4-10(12)7-15;8-7-3-1-6(5-9)2-4-7;1-2-4-5-3-1/h4-6H,8-9H2,1-2H3;1-4H;1-4H2.
What are the key properties of 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane?
2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane has a molecular weight of 433.29 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-4-isocyanobenzonitrile;4-fluorobenzonitrile;oxolane is sourced from PubChem (CID 157072767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).