1-methyl-4-nitro-1H-indole

• ChemBase ID: 806404
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1cc2c(cccc2n1C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1ccn2C
• InChI: InChI=1S/C9H8N2O2/c1-10-6-5-7-8(10)3-2-4-9(7)11(12)13/h2-6H,1H3
• InChIKey: MGIRVUJGWSRAOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-nitro-1H-indole
• IUPAC Traditional name: 1-methyl-4-nitroindole
• Synonyms: 1-METHYL-4-NITRO-1H-INDOLE

Database IDs

• CAS Number: 91482-63-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2356682
• LogD (pH = 7.4): 2.2356682
• Log P: 2.2356682
• Molar Refractivity: 48.3617 cm^3
• Polarizability: 19.155151 Å^3
• Polar Surface Area: 48.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%