N-[2H-1,3-benzodioxol-5-yl(cyano)methyl]cyclopropanecarboxamide

• ChemBase ID: 263323
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: C(=O)(NC(c1cc2c(OCO2)cc1)C#N)C1CC1
• Canonical SMILES: N#CC(c1ccc2c(c1)OCO2)NC(=O)C1CC1
• InChI: InChI=1S/C13H12N2O3/c14-6-10(15-13(16)8-1-2-8)9-3-4-11-12(5-9)18-7-17-11/h3-5,8,10H,1-2,7H2,(H,15,16)
• InChIKey: NNMDSYSHVUDVCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2H-1,3-benzodioxol-5-yl(cyano)methyl]cyclopropanecarboxamide
• IUPAC Traditional name: N-[2H-1,3-benzodioxol-5-yl(cyano)methyl]cyclopropanecarboxamide
• Synonyms: N-[2H-1,3-benzodioxol-5-yl(cyano)methyl]cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD17167104
• PubChem SID: 164319233
• PubChem CID: 50990160

CALCULATED PROPERTIES

• Acid pKa: 7.4223323
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0642083
• LogD (pH = 7.4): 0.8234383
• Log P: 1.068779
• Molar Refractivity: 61.9505 cm^3
• Polarizability: 24.204174 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.054

Product Information

• Purity: 95%