[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile

C15H21B2NO2 — CID 142604380

IUPAC[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile
SMILESCB(C#N)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H21B2NO2/c1-14(2)15(3,4)20-17(19-14)13-8-6-12(7-9-13)10-16(5)11-18/h6-9H,10H2,1-5H3
InChIKeyGYLSZBAEZBVSEK-UHFFFAOYSA-N
MW268.96 g/mol
LogP2.25
Rot. Bonds3

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

[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile (PubChem CID 142604380) has the molecular formula C15H21B2NO2 and a molecular weight of 268.96 g/mol. Its IUPAC name is [methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile.

Molecular Properties

Compound Name[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile
PubChem CID142604380
Molecular FormulaC15H21B2NO2
Molecular Weight268.96 g/mol
Exact Mass269.18
IUPAC Name[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile
SMILESCB(C#N)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C15H21B2NO2/c1-14(2)15(3,4)20-17(19-14)13-8-6-12(7-9-13)10-16(5)11-18/h6-9H,10H2,1-5H3
InChIKeyGYLSZBAEZBVSEK-UHFFFAOYSA-N
XLogP2.25
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.96
LogP ≤ 52.25
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 [methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile?
The IUPAC name of [methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile (CID 142604380) is [methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile.
What is the SMILES notation for [methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile?
The canonical SMILES for [methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile is CB(C#N)Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of [methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile?
The InChIKey is GYLSZBAEZBVSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21B2NO2/c1-14(2)15(3,4)20-17(19-14)13-8-6-12(7-9-13)10-16(5)11-18/h6-9H,10H2,1-5H3.
What are the key properties of [methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile?
[methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile has a molecular weight of 268.96 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]boranyl]formonitrile is sourced from PubChem (CID 142604380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).