2,3-dimethyl-5-nitro-1H-indole

• ChemBase ID: 89946
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: [nH]1c2c(cc(cc2)[N+](=O)[O-])c(c1C)C
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C10H10N2O2/c1-6-7(2)11-10-4-3-8(12(13)14)5-9(6)10/h3-5,11H,1-2H3
• InChIKey: LKIMRQIKTONPER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-nitro-1H-indole
• IUPAC Traditional name: 2,3-dimethyl-5-nitro-1H-indole
• Synonyms: 2,3-Dimethyl-5-nitroindole; 2,3-Dimethyl-5-nitro-1H-indole; 2,3-二甲基-5-硝基吲哚

Database IDs

• CAS Number: 21296-94-6
• EC Number: 244-321-6
• MDL Number: MFCD00022708
• Beilstein Number: 162798
• PubChem SID: 162076801
• PubChem CID: 88860

CALCULATED PROPERTIES

• Acid pKa: 16.54462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7249746
• LogD (pH = 7.4): 2.7249746
• Log P: 2.7249746
• Molar Refractivity: 53.6559 cm^3
• Polarizability: 20.913095 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-192°C
• Hydrophobicity(logP): 3.183

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 95%; 97%