2,3-dimethyl-7-nitro-1H-indole

• ChemBase ID: 10121
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: [nH]1c(c(c2c1c(ccc2)[N+](=O)[O-])C)C
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2[N+](=O)[O-]
• InChI: InChI=1S/C10H10N2O2/c1-6-7(2)11-10-8(6)4-3-5-9(10)12(13)14/h3-5,11H,1-2H3
• InChIKey: ONCCVOJTXZBTDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-7-nitro-1H-indole
• IUPAC Traditional name: 2,3-dimethyl-7-nitro-1H-indole
• Synonyms: 2,3-Dimethyl-7-nitro-1H-indole; 2,3-Dimethyl-7-nitroindole

Database IDs

• CAS Number: 41018-86-4
• MDL Number: MFCD00022710
• PubChem SID: 160973428
• PubChem CID: 38742

CALCULATED PROPERTIES

• Acid pKa: 15.966666
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7249746
• LogD (pH = 7.4): 2.7249746
• Log P: 2.7249746
• Molar Refractivity: 54.6601 cm^3
• Polarizability: 20.92052 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-165°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false