N-(2H-1,3-benzodioxol-5-yl)-2-cyanoacetamide

• ChemBase ID: 36890
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1cc2c(cc1NC(=O)CC#N)OCO2
• Canonical SMILES: N#CCC(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C10H8N2O3/c11-4-3-10(13)12-7-1-2-8-9(5-7)15-6-14-8/h1-2,5H,3,6H2,(H,12,13)
• InChIKey: IPGDELMADGDOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-cyanoacetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-cyanoacetamide
• Synonyms: N-1,3-Benzodioxol-5-yl-2-cyanoacetamide

Database IDs

• MDL Number: MFCD03152807
• PubChem SID: 161000197
• PubChem CID: 2345544

CALCULATED PROPERTIES

• Acid pKa: 12.930346
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.78436697
• LogD (pH = 7.4): 0.7843657
• Log P: 0.78436697
• Molar Refractivity: 52.0113 cm^3
• Polarizability: 19.42606 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false