2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile

C16H20BNO2 — CID 168861804

IUPAC2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile
SMILESCC1(C)OB([C@H]2C[C@@H]2c2ccccc2C#N)OC1(C)C
InChIInChI=1S/C16H20BNO2/c1-15(2)16(3,4)20-17(19-15)14-9-13(14)12-8-6-5-7-11(12)10-18/h5-8,13-14H,9H2,1-4H3/t13-,14+/m1/s1
InChIKeyHVUMQFYBKULTET-KGLIPLIRSA-N
MW269.15 g/mol
LogP3.51
Rot. Bonds2

About 2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile

2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile (PubChem CID 168861804) has the molecular formula C16H20BNO2 and a molecular weight of 269.15 g/mol. Its IUPAC name is 2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile.

Molecular Properties

Compound Name2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile
PubChem CID168861804
Molecular FormulaC16H20BNO2
Molecular Weight269.15 g/mol
Exact Mass269.16
IUPAC Name2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile
SMILESCC1(C)OB([C@H]2C[C@@H]2c2ccccc2C#N)OC1(C)C
InChIInChI=1S/C16H20BNO2/c1-15(2)16(3,4)20-17(19-15)14-9-13(14)12-8-6-5-7-11(12)10-18/h5-8,13-14H,9H2,1-4H3/t13-,14+/m1/s1
InChIKeyHVUMQFYBKULTET-KGLIPLIRSA-N
XLogP3.51
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.15
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile?
The IUPAC name of 2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile (CID 168861804) is 2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile.
What is the SMILES notation for 2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile?
The canonical SMILES for 2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile is CC1(C)OB([C@H]2C[C@@H]2c2ccccc2C#N)OC1(C)C.
What is the InChIKey of 2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile?
The InChIKey is HVUMQFYBKULTET-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H20BNO2/c1-15(2)16(3,4)20-17(19-15)14-9-13(14)12-8-6-5-7-11(12)10-18/h5-8,13-14H,9H2,1-4H3/t13-,14+/m1/s1.
What are the key properties of 2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile?
2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile has a molecular weight of 269.15 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]benzonitrile is sourced from PubChem (CID 168861804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).