1-(5-nitro-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 262831
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(c2cc([N+](=O)[O-])ccc2[nH]c1)C(=O)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(c[nH]2)C(=O)C
• InChI: InChI=1S/C10H8N2O3/c1-6(13)9-5-11-10-3-2-7(12(14)15)4-8(9)10/h2-5,11H,1H3
• InChIKey: MKWCZAGQLZTPIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitro-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-nitro-1H-indol-3-yl)ethanone
• Synonyms: 1-(5-nitro-1H-indol-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD01719263
• PubChem SID: 164318741
• PubChem CID: 20900

CALCULATED PROPERTIES

• Acid pKa: 12.522267
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5696394
• LogD (pH = 7.4): 1.5696363
• Log P: 1.5696396
• Molar Refractivity: 54.872 cm^3
• Polarizability: 21.137365 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.884

Product Information

• Purity: 95%