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

C13H17BN2O2 — CID 75487440

IUPAC4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(N)ccc2C#N)OC1(C)C
InChIInChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-10(16)6-5-9(11)8-15/h5-7H,16H2,1-4H3
InChIKeyKGDMVKJUKFLWST-UHFFFAOYSA-N
MW244.10 g/mol
LogP1.44
Rot. Bonds1

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

4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 75487440) has the molecular formula C13H17BN2O2 and a molecular weight of 244.10 g/mol. Its IUPAC name is 4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
PubChem CID75487440
Molecular FormulaC13H17BN2O2
Molecular Weight244.10 g/mol
Exact Mass244.14
IUPAC Name4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
SMILESCC1(C)OB(c2cc(N)ccc2C#N)OC1(C)C
InChIInChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-10(16)6-5-9(11)8-15/h5-7H,16H2,1-4H3
InChIKeyKGDMVKJUKFLWST-UHFFFAOYSA-N
XLogP1.44
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 51.44
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 4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The IUPAC name of 4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 75487440) is 4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.
What is the SMILES notation for 4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The canonical SMILES for 4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cc(N)ccc2C#N)OC1(C)C.
What is the InChIKey of 4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
The InChIKey is KGDMVKJUKFLWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2/c1-12(2)13(3,4)18-14(17-12)11-7-10(16)6-5-9(11)8-15/h5-7H,16H2,1-4H3.
What are the key properties of 4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?
4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 244.10 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 75487440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).