1-(5,7-dinitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 85165
• Molecular Formular: C10H9N3O5
• Molecular Mass: 251.19556
• Monoisotopic Mass: 251.0542204
• SMILES: [N+](=O)(c1c2c(cc(c1)[N+](=O)[O-])CCN2C(=O)C)[O-]
• Canonical SMILES: CC(=O)N1CCc2c1c(cc(c2)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C10H9N3O5/c1-6(14)11-3-2-7-4-8(12(15)16)5-9(10(7)11)13(17)18/h4-5H,2-3H2,1H3
• InChIKey: KQQKPOGPCKAIFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,7-dinitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(5,7-dinitro-2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-(5,7-dinitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one

Database IDs

• MDL Number: MFCD00056019
• PubChem SID: 162072281
• PubChem CID: 540456

CALCULATED PROPERTIES

• Acid pKa: 19.997454
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.9948791
• LogD (pH = 7.4): 0.9948791
• Log P: 0.9948791
• Molar Refractivity: 61.9959 cm^3
• Polarizability: 22.101664 Å^3
• Polar Surface Area: 111.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true