3,3-dimethyl-6-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 807583
• Molecular Formular: C10H12N2O2
• Molecular Mass: 192.21448
• Monoisotopic Mass: 192.08987763
• SMILES: C1C(c2ccc(cc2N1)[N+](=O)[O-])(C)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)NCC2(C)C
• InChI: InChI=1S/C10H12N2O2/c1-10(2)6-11-9-5-7(12(13)14)3-4-8(9)10/h3-5,11H,6H2,1-2H3
• InChIKey: OBRVKOVWGSBITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-6-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 3,3-dimethyl-6-nitro-1,2-dihydroindole
• Synonyms: 3,3-DIMETHYL-6-NITROINDOLINE

Database IDs

• CAS Number: 179898-72-7

CALCULATED PROPERTIES

• Acid pKa: 18.974186
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1682053
• LogD (pH = 7.4): 2.1688619
• Log P: 2.1688702
• Molar Refractivity: 54.7516 cm^3
• Polarizability: 19.895494 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%