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

C15H19BN2O3 — CID 170801107

IUPAC2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile
SMILESCC1(C)OB(C(=Cc2cc(C#N)ccn2)CO)OC1(C)C
InChIInChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)12(10-19)8-13-7-11(9-17)5-6-18-13/h5-8,19H,10H2,1-4H3
InChIKeyIDFZFAGLQQGPRW-UHFFFAOYSA-N
MW286.14 g/mol
LogP1.96
Rot. Bonds3

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

2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile (PubChem CID 170801107) has the molecular formula C15H19BN2O3 and a molecular weight of 286.14 g/mol. Its IUPAC name is 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile
PubChem CID170801107
Molecular FormulaC15H19BN2O3
Molecular Weight286.14 g/mol
Exact Mass286.15
IUPAC Name2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile
SMILESCC1(C)OB(C(=Cc2cc(C#N)ccn2)CO)OC1(C)C
InChIInChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)12(10-19)8-13-7-11(9-17)5-6-18-13/h5-8,19H,10H2,1-4H3
InChIKeyIDFZFAGLQQGPRW-UHFFFAOYSA-N
XLogP1.96
TPSA75.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminopyrimidin-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800962
4-fluoro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801456
3-[4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]propanenitrile
CID 170802046
2-hydroxy-5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzonitrile
CID 170801540
6-[3-amino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carbonitrile
CID 170805997
3-(6-amino-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800897
6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-2-carbaldehyde
CID 170801223
3-(5-bromopyrazin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802340
3-(1-methylpyrazol-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800846
5-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-2-methoxybenzonitrile
CID 170801872
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
3-(4-amino-3,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801483

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile?
The IUPAC name of 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile (CID 170801107) is 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile is CC1(C)OB(C(=Cc2cc(C#N)ccn2)CO)OC1(C)C.
What is the InChIKey of 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile?
The InChIKey is IDFZFAGLQQGPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BN2O3/c1-14(2)15(3,4)21-16(20-14)12(10-19)8-13-7-11(9-17)5-6-18-13/h5-8,19H,10H2,1-4H3.
What are the key properties of 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile?
2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile has a molecular weight of 286.14 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-4-carbonitrile is sourced from PubChem (CID 170801107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).