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

• ChemBase ID: 259438
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: C1(c2cc3c(OCO3)cc2)(C#N)CCCCCC1
• Canonical SMILES: N#CC1(CCCCCC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H17NO2/c16-10-15(7-3-1-2-4-8-15)12-5-6-13-14(9-12)18-11-17-13/h5-6,9H,1-4,7-8,11H2
• InChIKey: CTHNQVMHJFNHSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10692138
• PubChem SID: 164315348
• PubChem CID: 39869090

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7057257
• LogD (pH = 7.4): 3.7057257
• Log P: 3.7057257
• Molar Refractivity: 67.7891 cm^3
• Polarizability: 26.630808 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.709

Product Information

• Purity: 95%