4-methyl-6-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 293327
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: O=[N+](c1cc2c(c(C)c1)CCN2)[O-]
• Canonical SMILES: Cc1cc(cc2c1CCN2)[N+](=O)[O-]
• InChI: InChI=1S/C9H10N2O2/c1-6-4-7(11(12)13)5-9-8(6)2-3-10-9/h4-5,10H,2-3H2,1H3
• InChIKey: OTFXHUNYBBEOEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4-methyl-6-nitro-2,3-dihydro-1H-indole
• Synonyms: 4-Methyl-6-nitroindoline

Database IDs

• PubChem SID: 180678858
• PubChem CID: 71720971

CALCULATED PROPERTIES

• Acid pKa: 19.914738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9381
• LogD (pH = 7.4): 1.9393027
• Log P: 1.9393181
• Molar Refractivity: 50.9231 cm^3
• Polarizability: 17.988884 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%