2,3,3-trimethyl-5-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 289881
• Molecular Formular: C11H14N2O2
• Molecular Mass: 206.24106
• Monoisotopic Mass: 206.1055277
• SMILES: O=[N+](c1cc2c(NC(C)C2(C)C)cc1)[O-]
• Canonical SMILES: CC1Nc2c(C1(C)C)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H14N2O2/c1-7-11(2,3)9-6-8(13(14)15)4-5-10(9)12-7/h4-7,12H,1-3H3
• InChIKey: KHQOPJVEBBOOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethyl-5-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 2,3,3-trimethyl-5-nitro-1,2-dihydroindole
• Synonyms: 2,3,3-Trimethyl-5-nitroindoline

Database IDs

• CAS Number: 916792-03-5
• PubChem SID: 180675412
• PubChem CID: 12929983

CALCULATED PROPERTIES

• Acid pKa: 15.554224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.585444
• LogD (pH = 7.4): 2.5854454
• Log P: 2.5854454
• Molar Refractivity: 59.1704 cm^3
• Polarizability: 21.7302 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%