3-(2-nitroethenyl)-1-phenyl-1H-indole

• ChemBase ID: 137052
• Molecular Formular: C16H12N2O2
• Molecular Mass: 264.27868
• Monoisotopic Mass: 264.08987763
• SMILES: c1ccc(cc1)n1cc(c2c1cccc2)/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cn(c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H12N2O2/c19-18(20)11-10-13-12-17(14-6-2-1-3-7-14)16-9-5-4-8-15(13)16/h1-12H
• InChIKey: JHTQRJSIADSEBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitroethenyl)-1-phenyl-1H-indole
• IUPAC Traditional name: 3-(2-nitroethenyl)-1-phenylindole
• Synonyms: 3-(2-Nitrovinyl)-1-phenylindole; 3-(2-硝基乙烯基)-1-苯基吲哚

Database IDs

• CAS Number: 63050-02-2
• MDL Number: MFCD00009742
• PubChem SID: 162231317
• PubChem CID: 719647

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3093
• LogD (pH = 7.4): 4.3093
• Log P: 4.3093
• Molar Refractivity: 88.1284 cm^3
• Polarizability: 31.276812 Å^3
• Polar Surface Area: 50.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C16H12N2O2