1-oxaspiro[2.5]octane-2-carbonitrile

• ChemBase ID: 83445
• Molecular Formular: C8H11NO
• Molecular Mass: 137.17904
• Monoisotopic Mass: 137.08406398
• SMILES: O1C(C21CCCCC2)C#N
• Canonical SMILES: N#CC1OC21CCCCC2
• InChI: InChI=1S/C8H11NO/c9-6-7-8(10-7)4-2-1-3-5-8/h7H,1-5H2
• InChIKey: XHQXDTZBGXZOTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxaspiro[2.5]octane-2-carbonitrile
• IUPAC Traditional name: 1-oxaspiro[2.5]octane-2-carbonitrile
• Synonyms: 1-oxaspiro[2.5]octane-2-carbonitrile

Database IDs

• MDL Number: MFCD00101211
• PubChem SID: 162070563
• PubChem CID: 548939

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4239522
• LogD (pH = 7.4): 1.4239522
• Log P: 1.4239522
• Molar Refractivity: 36.7565 cm^3
• Polarizability: 14.549018 Å^3
• Polar Surface Area: 36.32 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true