4-{1,4-dioxaspiro[4.5]decan-8-yl}benzonitrile

• ChemBase ID: 811871
• Molecular Formular: C15H17NO2
• Molecular Mass: 243.30098
• Monoisotopic Mass: 243.12592879
• SMILES: C(#N)c1ccc(cc1)C1CCC2(OCCO2)CC1
• Canonical SMILES: N#Cc1ccc(cc1)C1CCC2(CC1)OCCO2
• InChI: InChI=1S/C15H17NO2/c16-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)17-9-10-18-15/h1-4,14H,5-10H2
• InChIKey: WRYSOYQQVCTJIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1,4-dioxaspiro[4.5]decan-8-yl}benzonitrile
• IUPAC Traditional name: 4-{1,4-dioxaspiro[4.5]decan-8-yl}benzonitrile
• Synonyms: 4-(1,4-DIOXASPIRO[4,5]DEC-8-YL) BENZONITRILE

Database IDs

• CAS Number: 149507-27-7

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0252538
• LogD (pH = 7.4): 3.0252538
• Log P: 3.0252538
• Molar Refractivity: 68.8622 cm^3
• Polarizability: 26.737225 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%