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

• ChemBase ID: 53770
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: [N+](=O)(c1cc2c(n(cc2)C)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ccn2C
• InChI: InChI=1S/C9H8N2O2/c1-10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-6H,1H3
• InChIKey: PXBQSCHRKSBGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 29906-67-0
• MDL Number: MFCD07772841
• PubChem SID: 162058533
• PubChem CID: 147322

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: 19.147163 Å^3
• Polar Surface Area: 48.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162-165°C; 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 97%