2-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-3-oxopropanenitrile

• ChemBase ID: 263985
• Molecular Formular: C13H11NO3
• Molecular Mass: 229.23134
• Monoisotopic Mass: 229.07389322
• SMILES: C(C(=O)C1CC1)(c1cc2c(OCO2)cc1)C#N
• Canonical SMILES: N#CC(C(=O)C1CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H11NO3/c14-6-10(13(15)8-1-2-8)9-3-4-11-12(5-9)17-7-16-11/h3-5,8,10H,1-2,7H2
• InChIKey: JWRSPGRVUFHSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-3-oxopropanenitrile
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-3-oxopropanenitrile
• Synonyms: 2-(2H-1,3-benzodioxol-5-yl)-3-cyclopropyl-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD11208728
• PubChem SID: 164319895
• PubChem CID: 43157162

CALCULATED PROPERTIES

• Acid pKa: 9.513292
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.136235
• LogD (pH = 7.4): 2.1329472
• Log P: 2.136277
• Molar Refractivity: 59.3538 cm^3
• Polarizability: 23.051203 Å^3
• Polar Surface Area: 59.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.38

Product Information

• Purity: 95%