2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H20BNO2 — CID 140759127

IUPAC2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1cc(C)c(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C15H20BNO2/c1-10-8-12(17-7)9-11(2)13(10)16-18-14(3,4)15(5,6)19-16/h8-9H,1-6H3
InChIKeyCPGBBBWFQDIFHD-UHFFFAOYSA-N
MW257.14 g/mol
LogP3.15
Rot. Bonds1

About 2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 140759127) has the molecular formula C15H20BNO2 and a molecular weight of 257.14 g/mol. Its IUPAC name is 2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID140759127
Molecular FormulaC15H20BNO2
Molecular Weight257.14 g/mol
Exact Mass257.16
IUPAC Name2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILES[C-]#[N+]c1cc(C)c(B2OC(C)(C)C(C)(C)O2)c(C)c1
InChIInChI=1S/C15H20BNO2/c1-10-8-12(17-7)9-11(2)13(10)16-18-14(3,4)15(5,6)19-16/h8-9H,1-6H3
InChIKeyCPGBBBWFQDIFHD-UHFFFAOYSA-N
XLogP3.15
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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

N,N,2,4,6-pentamethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 132594829
2-(2-chloro-4-isocyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123417021
5-isocyano-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 168770762
2-(2-fluoro-4,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 106880222
2,4,6-trimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 125457641
2-[4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3,5-dimethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90049145
2-[2,4-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 139189520
2-(3-isocyano-2-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 154604931
2-(4-bromo-2-fluoro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164895573
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913
2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734649

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 140759127) is 2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is [C-]#[N+]c1cc(C)c(B2OC(C)(C)C(C)(C)O2)c(C)c1.
What is the InChIKey of 2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CPGBBBWFQDIFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO2/c1-10-8-12(17-7)9-11(2)13(10)16-18-14(3,4)15(5,6)19-16/h8-9H,1-6H3.
What are the key properties of 2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 257.14 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyano-2,6-dimethylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 140759127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).