2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

• ChemBase ID: 36934
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c12cc(ccc1OCCO2)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C11H10N2O3/c12-4-3-11(14)13-8-1-2-9-10(7-8)16-6-5-15-9/h1-2,7H,3,5-6H2,(H,13,14)
• InChIKey: OZUPHDDIYRMACA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
• Synonyms: 2-Cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-acetamide; 2-Cyano-N-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-acetamide

Database IDs

• MDL Number: MFCD03387810
• PubChem SID: 161000241
• PubChem CID: 3763602

CALCULATED PROPERTIES

• Polarizability: 21.255138 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.052405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.67414445
• LogD (pH = 7.4): 0.6647124
• Log P: 0.67426604
• Molar Refractivity: 57.2018 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.45

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%