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

• ChemBase ID: 293328
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: O=[N+](c1c(C)c2c(NCC2)cc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1C)CCN2
• InChI: InChI=1S/C9H10N2O2/c1-6-7-4-5-10-8(7)2-3-9(6)11(12)13/h2-3,10H,4-5H2,1H3
• InChIKey: XZXMLIIFZFXIHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 4-methyl-5-nitro-2,3-dihydro-1H-indole
• Synonyms: 4-Methyl-5-nitroindoline

Database IDs

• CAS Number: 165250-68-0
• PubChem SID: 180678859
• PubChem CID: 19962053

CALCULATED PROPERTIES

• Acid pKa: 17.345251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9393151
• LogD (pH = 7.4): 1.939318
• Log P: 1.9393181
• Molar Refractivity: 50.9231 cm^3
• Polarizability: 17.989708 Å^3
• Polar Surface Area: 55.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%