4-methoxyoxane-4-carbonitrile

• ChemBase ID: 241674
• Molecular Formular: C7H11NO2
• Molecular Mass: 141.16774
• Monoisotopic Mass: 141.0789786
• SMILES: N#CC1(CCOCC1)OC
• Canonical SMILES: COC1(CCOCC1)C#N
• InChI: InChI=1S/C7H11NO2/c1-9-7(6-8)2-4-10-5-3-7/h2-5H2,1H3
• InChIKey: JYLRHRCUJLPODN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyoxane-4-carbonitrile
• IUPAC Traditional name: 4-methoxyoxane-4-carbonitrile
• Synonyms: 4-methoxyoxane-4-carbonitrile

Database IDs

• MDL Number: MFCD21684400
• PubChem SID: 164297584
• PubChem CID: 21809018

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.15018514
• LogD (pH = 7.4): -0.15018514
• Log P: -0.15018514
• Molar Refractivity: 36.5917 cm^3
• Polarizability: 14.159243 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.144

Product Information

• Purity: 95%