(2Z)-2-(2,6-dichlorophenyl)-3-(dimethylamino)prop-2-enenitrile

• ChemBase ID: 123160
• Molecular Formular: C11H10Cl2N2
• Molecular Mass: 241.1165
• Monoisotopic Mass: 240.02210369
• SMILES: C(=C\N(C)C)(/c1c(Cl)cccc1Cl)\C#N
• Canonical SMILES: CN(/C=C(/c1c(Cl)cccc1Cl)\C#N)C
• InChI: InChI=1S/C11H10Cl2N2/c1-15(2)7-8(6-14)11-9(12)4-3-5-10(11)13/h3-5,7H,1-2H3/b8-7+
• InChIKey: PSZWCOPZHWYYEY-BQYQJAHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-(2,6-dichlorophenyl)-3-(dimethylamino)prop-2-enenitrile
• IUPAC Traditional name: (2Z)-2-(2,6-dichlorophenyl)-3-(dimethylamino)prop-2-enenitrile
• Synonyms: (Z)-2-(2,6-dichlorophenyl)-3-(dimethylamino)acrylonitrile

Database IDs

• PubChem SID: 162217513
• PubChem CID: 38999890

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2192445
• LogD (pH = 7.4): 3.2217429
• Log P: 3.2217748
• Molar Refractivity: 64.0369 cm^3
• Polarizability: 24.107647 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true