2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile

C16H20BNO4 — CID 170801540

IUPAC2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
SMILESCC1(C)OB(C(=Cc2ccc(O)c(C#N)c2)CO)OC1(C)C
InChIInChI=1S/C16H20BNO4/c1-15(2)16(3,4)22-17(21-15)13(10-19)8-11-5-6-14(20)12(7-11)9-18/h5-8,19-20H,10H2,1-4H3
InChIKeyJEBLBODZOWGNMA-UHFFFAOYSA-N
MW301.15 g/mol
LogP2.27
Rot. Bonds3

About 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile

2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile (PubChem CID 170801540) has the molecular formula C16H20BNO4 and a molecular weight of 301.15 g/mol. Its IUPAC name is 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
PubChem CID170801540
Molecular FormulaC16H20BNO4
Molecular Weight301.15 g/mol
Exact Mass301.15
IUPAC Name2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
SMILESCC1(C)OB(C(=Cc2ccc(O)c(C#N)c2)CO)OC1(C)C
InChIInChI=1S/C16H20BNO4/c1-15(2)16(3,4)22-17(21-15)13(10-19)8-11-5-6-14(20)12(7-11)9-18/h5-8,19-20H,10H2,1-4H3
InChIKeyJEBLBODZOWGNMA-UHFFFAOYSA-N
XLogP2.27
TPSA82.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.15
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170801872
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170801788
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
2-methyl-5-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170814506
3-(4-bromo-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802351
3-(9,9-dimethylfluoren-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802322
5-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170806759
9H-fluoren-9-ylmethyl N-[3-(3-cyano-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811314
3-(3-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802337
3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile
CID 170802046
4-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzene-1,2-diol
CID 170814065
3-(4-fluoro-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801336

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The IUPAC name of 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile (CID 170801540) is 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile.
What is the SMILES notation for 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The canonical SMILES for 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile is CC1(C)OB(C(=Cc2ccc(O)c(C#N)c2)CO)OC1(C)C.
What is the InChIKey of 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
The InChIKey is JEBLBODZOWGNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BNO4/c1-15(2)16(3,4)22-17(21-15)13(10-19)8-11-5-6-14(20)12(7-11)9-18/h5-8,19-20H,10H2,1-4H3.
What are the key properties of 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile?
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile has a molecular weight of 301.15 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile is sourced from PubChem (CID 170801540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).