(2E)-3-(dimethylamino)-2-(pyridin-2-yl)prop-2-enenitrile

• ChemBase ID: 123161
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: C(=C\N(C)C)(/C#N)\c1ncccc1
• Canonical SMILES: N#C/C(=C/N(C)C)/c1ccccn1
• InChI: InChI=1S/C10H11N3/c1-13(2)8-9(7-11)10-5-3-4-6-12-10/h3-6,8H,1-2H3/b9-8-
• InChIKey: HQVNVYFIPYMSHH-HJWRWDBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(dimethylamino)-2-(pyridin-2-yl)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(dimethylamino)-2-(pyridin-2-yl)prop-2-enenitrile
• Synonyms: (E)-3-(dimethylamino)-2-(pyridin-2-yl)acrylonitrile

Database IDs

• PubChem SID: 162217514
• PubChem CID: 730246

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.180403
• LogD (pH = 7.4): 1.1818451
• Log P: 1.1818634
• Molar Refractivity: 51.8984 cm^3
• Polarizability: 19.442636 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true