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

• ChemBase ID: 22499
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: [nH]1c(cc2c(cccc12)[N+](=O)[O-])C
• Canonical SMILES: [O-][N+](=O)c1cccc2c1cc([nH]2)C
• InChI: InChI=1S/C9H8N2O2/c1-6-5-7-8(10-6)3-2-4-9(7)11(12)13/h2-5,10H,1H3
• InChIKey: HCISKOUSZIJNET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitro-1H-indole
• IUPAC Traditional name: 2-methyl-4-nitro-1H-indole
• Synonyms: 2-Methyl-4-nitroindole; 2-Methyl-4-nitro-1H-indole

Database IDs

• CAS Number: 3484-10-4
• MDL Number: MFCD09028445
• PubChem SID: 160985806
• PubChem CID: 11095150

CALCULATED PROPERTIES

• Acid pKa: 13.502582
• 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: 19.156694 Å^3
• Polar Surface Area: 58.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%