4-(2-nitroethenyl)-1H-indole

• ChemBase ID: 92226
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: [nH]1ccc2c(cccc12)/C=C/[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)/C=C/c1cccc2c1cc[nH]2
• InChI: InChI=1S/C10H8N2O2/c13-12(14)7-5-8-2-1-3-10-9(8)4-6-11-10/h1-7,11H
• InChIKey: DQVWAEMRCAYLKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-nitroethenyl)-1H-indole
• IUPAC Traditional name: 4-(2-nitroethenyl)-1H-indole
• Synonyms: 4-(2-Nitrovinyl)-1H-indole 99%

Database IDs

• CAS Number: 49839-99-8
• MDL Number: MFCD08741412
• PubChem SID: 162078924
• PubChem CID: 13100900

CALCULATED PROPERTIES

• Acid pKa: 16.206905
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.22611
• LogD (pH = 7.4): 2.22611
• Log P: 2.22611
• Molar Refractivity: 53.1348 cm^3
• Polarizability: 20.944775 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true