2,3-dimethoxypropanenitrile

• ChemBase ID: 248793
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: N#CC(OC)COC
• Canonical SMILES: COCC(C#N)OC
• InChI: InChI=1S/C5H9NO2/c1-7-4-5(3-6)8-2/h5H,4H2,1-2H3
• InChIKey: DFQDZETVYUYDGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxypropanenitrile
• IUPAC Traditional name: 2,3-dimethoxypropanenitrile
• Synonyms: 2,3-dimethoxypropanenitrile

Database IDs

• MDL Number: MFCD22045687
• PubChem SID: 164304703
• PubChem CID: 13721252

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.17453761
• LogD (pH = 7.4): -0.17453761
• Log P: -0.17453761
• Molar Refractivity: 28.8652 cm^3
• Polarizability: 11.217458 Å^3
• Polar Surface Area: 42.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.963

Product Information

• Purity: 95%