2-methyl-6-nitro-1H-indole

• ChemBase ID: 291871
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: Cc1cc2c([nH]1)cc(cc2)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(c2)C
• InChI: InChI=1S/C9H8N2O2/c1-6-4-7-2-3-8(11(12)13)5-9(7)10-6/h2-5,10H,1H3
• InChIKey: QYRWLOIXPQRTLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitro-1H-indole
• IUPAC Traditional name: 2-methyl-6-nitro-1H-indole
• Synonyms: 2-Methyl-6-nitro-1H-indole

Database IDs

• CAS Number: 3484-23-9
• MDL Number: MFCD13178656
• PubChem SID: 180677402
• PubChem CID: 600508

CALCULATED PROPERTIES

• Acid pKa: 13.623415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2115533
• LogD (pH = 7.4): 2.211553
• Log P: 2.2115533
• Molar Refractivity: 48.6147 cm^3
• Polarizability: 19.152552 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%