N-[4-nitro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide

• ChemBase ID: 290539
• Molecular Formular: C14H19BN2O5
• Molecular Mass: 306.12206
• Monoisotopic Mass: 306.13870212
• SMILES: CC(=O)Nc1ccc([N+](=O)[O-])cc1B1OC(C)(C)C(C)(C)O1
• Canonical SMILES: CC(=O)Nc1ccc(cc1B1OC(C(O1)(C)C)(C)C)[N+](=O)[O-]
• InChI: InChI=1S/C14H19BN2O5/c1-9(18)16-12-7-6-10(17(19)20)8-11(12)15-21-13(2,3)14(4,5)22-15/h6-8H,1-5H3,(H,16,18)
• InChIKey: PSWVLXLHRGYYFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-nitro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• IUPAC Traditional name: N-[4-nitro-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
• Synonyms: N-(4-Nitro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)acetamide

Database IDs

• CAS Number: 1150271-73-0
• PubChem SID: 180676070
• PubChem CID: 46739409

CALCULATED PROPERTIES

• Acid pKa: 12.4496765
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1794999
• LogD (pH = 7.4): 3.1794963
• Log P: 3.1795
• Molar Refractivity: 76.8966 cm^3
• Polarizability: 30.789501 Å^3
• Polar Surface Area: 90.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%