1-(2H-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile

• ChemBase ID: 258805
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: C1(CC1)(c1cc2c(OCO2)cc1)C#N
• Canonical SMILES: N#CC1(CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H9NO2/c12-6-11(3-4-11)8-1-2-9-10(5-8)14-7-13-9/h1-2,5H,3-4,7H2
• InChIKey: VWWFPPDVEFZZCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10692862
• PubChem SID: 164314715
• PubChem CID: 281502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9274511
• LogD (pH = 7.4): 1.9274511
• Log P: 1.9274511
• Molar Refractivity: 49.3851 cm^3
• Polarizability: 19.27567 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.473

Product Information

• Purity: 95%