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

• ChemBase ID: 807584
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: C(=O)(C)N1CC(c2ccc(cc12)[N+](=O)[O-])(C)C
• Canonical SMILES: CC(=O)N1CC(c2c1cc(cc2)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C12H14N2O3/c1-8(15)13-7-12(2,3)10-5-4-9(14(16)17)6-11(10)13/h4-6H,7H2,1-3H3
• InChIKey: WFZCJZLWNBAQDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethyl-6-nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(3,3-dimethyl-6-nitro-2H-indol-1-yl)ethanone
• Synonyms: 1-(3,3-DIMETHYL-6-NITROINDOLIN-1-YL)ETHANONE

Database IDs

• CAS Number: 453562-68-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7978686
• LogD (pH = 7.4): 1.7978686
• Log P: 1.7978686
• Molar Refractivity: 62.5367 cm^3
• Polarizability: 23.729921 Å^3
• Polar Surface Area: 63.45 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%