4-methyl-7-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 293329
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: O=[N+](c1ccc(C)c2c1NCC2)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc(c2c1NCC2)C
• InChI: InChI=1S/C9H10N2O2/c1-6-2-3-8(11(12)13)9-7(6)4-5-10-9/h2-3,10H,4-5H2,1H3
• InChIKey: SCFZFJRSCMUKHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-7-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4-methyl-7-nitro-2,3-dihydro-1H-indole
• Synonyms: 4-Methyl-7-nitroindoline

Database IDs

• CAS Number: 179176-31-9
• PubChem SID: 180678860
• PubChem CID: 19962038

CALCULATED PROPERTIES

• Acid pKa: 12.933057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5893168
• LogD (pH = 7.4): 2.589318
• Log P: 2.589318
• Molar Refractivity: 50.9231 cm^3
• Polarizability: 17.990702 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%