2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H16BNO3 — CID 2773474

IUPAC2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(N=C=O)cc2)OC1(C)C
InChIInChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-8H,1-4H3
InChIKeyRHKRIDVZGAXYQE-UHFFFAOYSA-N
MW245.09 g/mol
LogP1.95
Rot. Bonds2

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

2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 2773474) has the molecular formula C13H16BNO3 and a molecular weight of 245.09 g/mol. Its IUPAC name is 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID2773474
Molecular FormulaC13H16BNO3
Molecular Weight245.09 g/mol
Exact Mass245.12
IUPAC Name2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(N=C=O)cc2)OC1(C)C
InChIInChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-8H,1-4H3
InChIKeyRHKRIDVZGAXYQE-UHFFFAOYSA-N
XLogP1.95
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.09
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
CID 2773555
N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfamide
CID 44399654
4-(Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2734620
2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2734652
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2734655
2-(Dimethylamino)phenylboronic acid pinacol ester
CID 2758658
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 2758659
4,4,5,5-Tetramethyl-2-(2-nitrophenyl)-1,3,2-dioxaborolane
CID 3699568
3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)nitrobenzene
CID 11265164
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,2-diamine
CID 17750242
2-Fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 17906172
3-Fluoro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 44755207

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 2773474) is 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(N=C=O)cc2)OC1(C)C.
What is the InChIKey of 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RHKRIDVZGAXYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO3/c1-12(2)13(3,4)18-14(17-12)10-5-7-11(8-6-10)15-9-16/h5-8H,1-4H3.
What are the key properties of 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 245.09 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 2773474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).