5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxybenzonitrile

• ChemBase ID: 78284
• Molecular Formular: C13H16BNO3
• Molecular Mass: 245.08204
• Monoisotopic Mass: 245.12232378
• SMILES: N#Cc1c(ccc(c1)B1OCC(CO1)(C)C)OC
• Canonical SMILES: N#Cc1cc(ccc1OC)B1OCC(CO1)(C)C
• InChI: InChI=1S/C13H16BNO3/c1-13(2)8-17-14(18-9-13)11-4-5-12(16-3)10(6-11)7-15/h4-6H,8-9H2,1-3H3
• InChIKey: QUVUKSZMOVYLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxybenzonitrile
• IUPAC Traditional name: 5-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxybenzonitrile
• Synonyms: 5-(5,5-Dimethyl-1,3,2-dioxaborinan-2-yl)-2-methoxybenzonitrile; 3-Cyano-4-methoxybenzeneboronic acid, neopentyl glycol ester

Database IDs

• PubChem SID: 162104425
• PubChem CID: 51341950

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6401
• LogD (pH = 7.4): 3.6401
• Log P: 3.6401
• Molar Refractivity: 63.4086 cm^3
• Polarizability: 26.506414 Å^3
• Polar Surface Area: 51.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon