4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane

C12H16BNO4 — CID 2773555

IUPAC4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
SMILESB1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)[N+](=O)[O-]
InChIInChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h5-8H,1-4H3
InChIKeyLUWACRUAJXZANC-UHFFFAOYSA-N
MW249.07 g/mol
LogP—
Rot. Bonds1

About 4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane

4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane (PubChem CID 2773555) has the molecular formula C12H16BNO4 and a molecular weight of 249.07 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
PubChem CID2773555
Molecular FormulaC12H16BNO4
Molecular Weight249.07 g/mol
Exact Mass249.12
IUPAC Name4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane
SMILESB1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)[N+](=O)[O-]
InChIInChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h5-8H,1-4H3
InChIKeyLUWACRUAJXZANC-UHFFFAOYSA-N
XLogP—
TPSA64.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity315

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
2-Nitro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 16217914
2-Methyl-5-nitrophenylboronic acid pinacol ester
CID 17750269
2-(2-Fluoro-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 51034464
2-(5-Fluoro-2-methyl-3-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 75487395
2-(2-Chloro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776917
4,4,5,5-Tetramethyl-2-[3-nitro-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 72221185
2-(4-Isocyanatophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 2773474

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane (CID 2773555) is 4,4,5,5-tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane is B1(OC(C(O1)(C)C)(C)C)C2=CC=C(C=C2)[N+](=O)[O-].
What is the InChIKey of 4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane?
The InChIKey is LUWACRUAJXZANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BNO4/c1-11(2)12(3,4)18-13(17-11)9-5-7-10(8-6-9)14(15)16/h5-8H,1-4H3.
What are the key properties of 4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane?
4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane has a molecular weight of 249.07 g/mol, XLogP of not available, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-Tetramethyl-2-(4-nitrophenyl)-1,3,2-dioxaborolane is sourced from PubChem (CID 2773555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).