2-(dimethoxymethylidene)propanedinitrile

• ChemBase ID: 257864
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: C(=C(OC)OC)(C#N)C#N
• Canonical SMILES: COC(=C(C#N)C#N)OC
• InChI: InChI=1S/C6H6N2O2/c1-9-6(10-2)5(3-7)4-8/h1-2H3
• InChIKey: XIHOVMBYUMTLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethoxymethylidene)propanedinitrile
• IUPAC Traditional name: 2-(dimethoxymethylidene)propanedinitrile
• Synonyms: (dimethoxymethylene)malononitrile

Database IDs

• MDL Number: MFCD00462559
• PubChem SID: 164313774
• PubChem CID: 11007970

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.48274532
• LogD (pH = 7.4): 0.48274532
• Log P: 0.48274532
• Molar Refractivity: 44.0829 cm^3
• Polarizability: 12.694081 Å^3
• Polar Surface Area: 66.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): -1.34

Product Information

• Purity: 95%