(2Z)-3-[4-amino-3,5-bis(2H3)methylphenyl]prop-2-enenitrile

• ChemBase ID: 160048
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: Nc1c(cc(cc1C)/C=C\C#N)C
• Canonical SMILES: N#C/C=C\c1cc(C)c(c(c1)C)N
• InChI: InChI=1S/C11H12N2/c1-8-6-10(4-3-5-12)7-9(2)11(8)13/h3-4,6-7H,13H2,1-2H3/b4-3-
• InChIKey: JNRBSZUSHVFWIK-ARJAWSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-3-[4-amino-3,5-bis(^2H₃)methylphenyl]prop-2-enenitrile
• IUPAC Traditional name: (2Z)-3-[4-amino-3,5-bis(^2H₃)methylphenyl]prop-2-enenitrile
• Synonyms: (2Z)-3-(4-Amino-3,5-dimethylphenyl)-2-propenenitrile-d6; (Z)-3-(4-Amino-3,5-dimethylphenyl)acrylonitrile-d6

Database IDs

• PubChem SID: 162254183
• PubChem CID: 71313212

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5524635
• LogD (pH = 7.4): 2.5585406
• Log P: 2.5586185
• Molar Refractivity: 56.822 cm^3
• Polarizability: 20.368849 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dimethyl Sulfoxide; Dimethylformamide; Methanol
• Apperance: Light Brown Solid