2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H20BNO2 — CID 139593259

IUPAC2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]C(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)13(17-5)11-12-9-7-6-8-10-12/h6-10,13H,11H2,1-4H3
InChIKeyFIYTXTSCFOQGEU-UHFFFAOYSA-N
MW257.14 g/mol
LogP3.15
Rot. Bonds3

About 2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 139593259) has the molecular formula C15H20BNO2 and a molecular weight of 257.14 g/mol. Its IUPAC name is 2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID139593259
Molecular FormulaC15H20BNO2
Molecular Weight257.14 g/mol
Exact Mass257.16
IUPAC Name2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]C(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)13(17-5)11-12-9-7-6-8-10-12/h6-10,13H,11H2,1-4H3
InChIKeyFIYTXTSCFOQGEU-UHFFFAOYSA-N
XLogP3.15
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.14
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-(3-methyl-1-phenylbutan-2-yl)-1,3,2-dioxaborolane
CID 102424463
[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]azanium
CID 168920040
4,4,5,5-tetramethyl-2-[(2R)-1-phenyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 101369795
4,4,5,5-tetramethyl-2-(5-phenylpentan-2-yl)-1,3,2-dioxaborolane
CID 165350697
(1S)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butan-1-amine
CID 168919733
(1R)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142595987
2-[2-(4-chlorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 166452002
2-phenyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanol
CID 154713313
4,4,5,5-tetramethyl-2-[(3R)-5-phenylpent-1-en-3-yl]-1,3,2-dioxaborolane
CID 102582096
3-[2-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-2,4-diaza-3-boratricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene
CID 102097086
methoxy-dimethyl-[(1S)-3-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]silane
CID 154719088
4,4,5,5-tetramethyl-2-[1-(4-methylphenyl)propan-2-yl]-1,3,2-dioxaborolane
CID 122226691

Frequently Asked Questions

What is the IUPAC name of 2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 139593259) is 2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]C(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FIYTXTSCFOQGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO2/c1-14(2)15(3,4)19-16(18-14)13(17-5)11-12-9-7-6-8-10-12/h6-10,13H,11H2,1-4H3.
What are the key properties of 2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 257.14 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-isocyano-2-phenylethyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 139593259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).