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

• ChemBase ID: 294779
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: CC1=Nc2ccc(cc2C1(C)C)[N+](=O)[O-]
• Canonical SMILES: CC1=Nc2c(C1(C)C)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C11H12N2O2/c1-7-11(2,3)9-6-8(13(14)15)4-5-10(9)12-7/h4-6H,1-3H3
• InChIKey: DDORSJSRAREODY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,3-trimethyl-5-nitro-3H-indole
• IUPAC Traditional name: 2,3,3-trimethyl-5-nitroindole
• Synonyms: 2,3,3-Trimethyl-5-nitro-3H-indole

Database IDs

• CAS Number: 3484-22-8
• MDL Number: MFCD00447544
• PubChem SID: 180680310
• PubChem CID: 97551

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1417625
• LogD (pH = 7.4): 3.167775
• Log P: 3.168117
• Molar Refractivity: 59.0003 cm^3
• Polarizability: 21.372437 Å^3
• Polar Surface Area: 55.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%