4-methyl-5-nitro-1H-indole

• ChemBase ID: 293770
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=[N+](c1c(C)c2c([nH]cc2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1C)cc[nH]2
• InChI: InChI=1S/C9H8N2O2/c1-6-7-4-5-10-8(7)2-3-9(6)11(12)13/h2-5,10H,1H3
• InChIKey: XRJNLFAXLSBIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitro-1H-indole
• IUPAC Traditional name: 4-methyl-5-nitro-1H-indole
• Synonyms: 4-Methyl-5-nitro-1H-indole

Database IDs

• CAS Number: 165250-69-1
• PubChem SID: 180679301
• PubChem CID: 15453462

CALCULATED PROPERTIES

• Acid pKa: 15.83622
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5254133
• LogD (pH = 7.4): 2.5254133
• Log P: 2.5254133
• Molar Refractivity: 48.5062 cm^3
• Polarizability: 19.151564 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%