2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile

C17H22BNO3 — CID 90338007

IUPAC2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile
SMILESCC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C#N)c2O1
InChIInChI=1S/C17H22BNO3/c1-15(2)9-11-7-13(8-12(10-19)14(11)20-15)18-21-16(3,4)17(5,6)22-18/h7-8H,9H2,1-6H3
InChIKeyWADPEWCGXJWJLD-UHFFFAOYSA-N
MW299.18 g/mol
LogP2.57
Rot. Bonds1

About 2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile

2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile (PubChem CID 90338007) has the molecular formula C17H22BNO3 and a molecular weight of 299.18 g/mol. Its IUPAC name is 2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile
PubChem CID90338007
Molecular FormulaC17H22BNO3
Molecular Weight299.18 g/mol
Exact Mass299.17
IUPAC Name2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile
SMILESCC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C#N)c2O1
InChIInChI=1S/C17H22BNO3/c1-15(2)9-11-7-13(8-12(10-19)14(11)20-15)18-21-16(3,4)17(5,6)22-18/h7-8H,9H2,1-6H3
InChIKeyWADPEWCGXJWJLD-UHFFFAOYSA-N
XLogP2.57
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.18
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile?
The IUPAC name of 2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile (CID 90338007) is 2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile.
What is the SMILES notation for 2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile?
The canonical SMILES for 2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile is CC1(C)Cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C#N)c2O1.
What is the InChIKey of 2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile?
The InChIKey is WADPEWCGXJWJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BNO3/c1-15(2)9-11-7-13(8-12(10-19)14(11)20-15)18-21-16(3,4)17(5,6)22-18/h7-8H,9H2,1-6H3.
What are the key properties of 2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile?
2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile has a molecular weight of 299.18 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-1-benzofuran-7-carbonitrile is sourced from PubChem (CID 90338007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).