1-(5-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 84600
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: N1(c2ccc(cc2CC1)[N+](=O)[O-])C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O3/c1-7(13)11-5-4-8-6-9(12(14)15)2-3-10(8)11/h2-3,6H,4-5H2,1H3
• InChIKey: OJKKTNFCWMBYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5-nitro-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-(5-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one; 1-Acetyl-5-nitroindoline; 1-乙酰基-5-硝基二氢吲哚; 1-乙酰-5-硝基吲哚啉

Database IDs

• CAS Number: 33632-27-8
• EC Number: 251-609-5
• MDL Number: MFCD00005811
• PubChem SID: 162071716; 24888291
• PubChem CID: 36566

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0548949
• LogD (pH = 7.4): 1.0548949
• Log P: 1.0548949
• Molar Refractivity: 53.667 cm^3
• Polarizability: 20.070457 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-176 °C(lit.); 175-178°C

Safety Information

• RTECS: NM1892800
• German water hazard class: 3
• TSCA Listed: 是

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H10N2O3

DETAILS

Sigma Aldrich - 850128

Packaging
1 g in glass bottle