4-methyl-7-nitro-1H-indole

• ChemBase ID: 294489
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=[N+](c1ccc(C)c2c1[nH]cc2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1[nH]cc2)C
• InChI: InChI=1S/C9H8N2O2/c1-6-2-3-8(11(12)13)9-7(6)4-5-10-9/h2-5,10H,1H3
• InChIKey: LXZHCIXJJSWNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-nitro-1H-indole
• IUPAC Traditional name: 4-methyl-7-nitro-1H-indole
• Synonyms: 4-Methyl-7-nitro-1H-indole

Database IDs

• CAS Number: 289483-80-3
• MDL Number: MFCD07780760
• PubChem SID: 180680020
• PubChem CID: 11535656

CALCULATED PROPERTIES

• Acid pKa: 14.856994
• 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: 19.157482 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%