4-[2-(3-nitrophenyl)ethenyl]pyridine; iodoethane

• ChemBase ID: 108715
• Molecular Formular: C15H15IN2O2
• Molecular Mass: 382.19627
• Monoisotopic Mass: 382.01782573
• SMILES: CCI.[O-][N+](=O)c1cccc(/C=C/c2ccncc2)c1
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)/C=C/c1ccncc1.CCI
• InChI: InChI=1S/C13H10N2O2.C2H5I/c16-15(17)13-3-1-2-12(10-13)5-4-11-6-8-14-9-7-11;1-2-3/h1-10H;2H2,1H3
• InChIKey: GRPYKKSUVRJQMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(3-nitrophenyl)ethenyl]pyridine; iodoethane
• IUPAC Traditional name: 4-[2-(3-nitrophenyl)ethenyl]pyridine; ethyl iodide
• Synonyms: 4-(3-NITRO-STYRYL)-PYRIDINE ETHYL IODIDE

Database IDs

• PubChem SID: 162105751
• PubChem CID: 71300179

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.852924
• LogD (pH = 7.4): 3.0323734
• Log P: 3.0353987
• Molar Refractivity: 66.6806 cm^3
• Polarizability: 24.462595 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208439

MP Biomedicals Rare Chemical collection