3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile

C16H20BNO3 — CID 75486738

IUPAC3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile
SMILESCC(=O)C(C#N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H20BNO3/c1-11(19)14(10-18)12-6-8-13(9-7-12)17-20-15(2,3)16(4,5)21-17/h6-9,14H,1-5H3
InChIKeyGRKWAAUUDZIPGD-UHFFFAOYSA-N
MW285.15 g/mol
LogP2.18
Rot. Bonds3

About 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile

3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile (PubChem CID 75486738) has the molecular formula C16H20BNO3 and a molecular weight of 285.15 g/mol. Its IUPAC name is 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile.

Molecular Properties

Compound Name3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile
PubChem CID75486738
Molecular FormulaC16H20BNO3
Molecular Weight285.15 g/mol
Exact Mass285.15
IUPAC Name3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile
SMILESCC(=O)C(C#N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C16H20BNO3/c1-11(19)14(10-18)12-6-8-13(9-7-12)17-20-15(2,3)16(4,5)21-17/h6-9,14H,1-5H3
InChIKeyGRKWAAUUDZIPGD-UHFFFAOYSA-N
XLogP2.18
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.15
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile?
The IUPAC name of 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile (CID 75486738) is 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile.
What is the SMILES notation for 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile?
The canonical SMILES for 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile is CC(=O)C(C#N)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile?
The InChIKey is GRKWAAUUDZIPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO3/c1-11(19)14(10-18)12-6-8-13(9-7-12)17-20-15(2,3)16(4,5)21-17/h6-9,14H,1-5H3.
What are the key properties of 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile?
3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile has a molecular weight of 285.15 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanenitrile is sourced from PubChem (CID 75486738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).