1-(6-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 58757
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: c1(ccc2c(c1)N(CC2)C(=O)C)[N+](=O)[O-]
• Canonical SMILES: CC(=O)N1CCc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O3/c1-7(13)11-5-4-8-2-3-9(12(14)15)6-10(8)11/h2-3,6H,4-5H2,1H3
• InChIKey: RLXSSISTKOLICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(6-nitro-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-Acetyl-6-nitroindoline; 1-Acetyl-2,3-dihydro-6-nitro-1H-indole

Database IDs

• CAS Number: 22949-08-2
• MDL Number: MFCD00022910
• PubChem SID: 162063520
• PubChem CID: 258566

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: 20.070686 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%