1-methyl-5-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 807572
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C1Cc2cc(ccc2N1C)[N+](=O)[O-]
• Canonical SMILES: CN1CCc2c1ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O2/c1-10-5-4-7-6-8(11(12)13)2-3-9(7)10/h2-3,6H,4-5H2,1H3
• InChIKey: VNTWOKSFYDNPED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-methyl-5-nitro-2,3-dihydroindole
• Synonyms: 1-METHYL-5-NITROINDOLINE

Database IDs

• CAS Number: 18711-25-6

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0611618
• LogD (pH = 7.4): 2.0611625
• Log P: 2.0611625
• Molar Refractivity: 50.1167 cm^3
• Polarizability: 18.06159 Å^3
• Polar Surface Area: 46.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%