2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C14H19BN2O2 — CID 177251483

IUPAC2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCc1cc(N)c(C#N)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H19BN2O2/c1-9-6-11(10(8-16)12(17)7-9)15-18-13(2,3)14(4,5)19-15/h6-7H,17H2,1-5H3
InChIKeyINXNEYOLJSFZLU-UHFFFAOYSA-N
MW258.13 g/mol
LogP1.75
Rot. Bonds1

About 2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 177251483) has the molecular formula C14H19BN2O2 and a molecular weight of 258.13 g/mol. Its IUPAC name is 2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID177251483
Molecular FormulaC14H19BN2O2
Molecular Weight258.13 g/mol
Exact Mass258.15
IUPAC Name2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCc1cc(N)c(C#N)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H19BN2O2/c1-9-6-11(10(8-16)12(17)7-9)15-18-13(2,3)14(4,5)19-15/h6-7H,17H2,1-5H3
InChIKeyINXNEYOLJSFZLU-UHFFFAOYSA-N
XLogP1.75
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.13
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 177251483) is 2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is Cc1cc(N)c(C#N)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is INXNEYOLJSFZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2/c1-9-6-11(10(8-16)12(17)7-9)15-18-13(2,3)14(4,5)19-15/h6-7H,17H2,1-5H3.
What are the key properties of 2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 258.13 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 177251483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).