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

C15H21BN2O2 — CID 53426396

IUPAC4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCN(C)c1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)13-9-12(18(5)6)8-7-11(13)10-17/h7-9H,1-6H3
InChIKeySAZQNEARWGCQCD-UHFFFAOYSA-N
MW272.16 g/mol
LogP1.92
Rot. Bonds2

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

4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 53426396) has the molecular formula C15H21BN2O2 and a molecular weight of 272.16 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID53426396
Molecular FormulaC15H21BN2O2
Molecular Weight272.16 g/mol
Exact Mass272.17
IUPAC Name4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCN(C)c1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)13-9-12(18(5)6)8-7-11(13)10-17/h7-9H,1-6H3
InChIKeySAZQNEARWGCQCD-UHFFFAOYSA-N
XLogP1.92
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.16
LogP ≤ 51.92
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 4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 53426396) is 4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CN(C)c1ccc(C#N)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is SAZQNEARWGCQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O2/c1-14(2)15(3,4)20-16(19-14)13-9-12(18(5)6)8-7-11(13)10-17/h7-9H,1-6H3.
What are the key properties of 4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 272.16 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 53426396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).