2-(1-methoxy-2-methylpropylidene)propanedinitrile

• ChemBase ID: 245455
• Molecular Formular: C8H10N2O
• Molecular Mass: 150.1778
• Monoisotopic Mass: 150.07931295
• SMILES: C(=C(C(C)C)OC)(C#N)C#N
• Canonical SMILES: COC(=C(C#N)C#N)C(C)C
• InChI: InChI=1S/C8H10N2O/c1-6(2)8(11-3)7(4-9)5-10/h6H,1-3H3
• InChIKey: MJCAQSBAVUGUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methoxy-2-methylpropylidene)propanedinitrile
• IUPAC Traditional name: 2-(1-methoxy-2-methylpropylidene)propanedinitrile
• Synonyms: 2-(1-methoxy-2-methylpropylidene)propanedinitrile

Database IDs

• MDL Number: MFCD09756476
• PubChem SID: 164301365
• PubChem CID: 13696614

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0516709
• LogD (pH = 7.4): 1.0516709
• Log P: 1.0516709
• Molar Refractivity: 42.8679 cm^3
• Polarizability: 15.611445 Å^3
• Polar Surface Area: 56.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.756

Product Information

• Purity: 95%