7-bromo-5-nitro-2,3-dihydro-1H-indole

• ChemBase ID: 61522
• Molecular Formular: C8H7BrN2O2
• Molecular Mass: 243.05738
• Monoisotopic Mass: 241.96908947
• SMILES: c1(cc(c2c(c1)CCN2)Br)[N+](=O)[O-]
• Canonical SMILES: Brc1cc(cc2c1NCC2)[N+](=O)[O-]
• InChI: InChI=1S/C8H7BrN2O2/c9-7-4-6(11(12)13)3-5-1-2-10-8(5)7/h3-4,10H,1-2H2
• InChIKey: WCSNLUZLJCPUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-5-nitro-2,3-dihydro-1H-indole
• IUPAC Traditional name: 7-bromo-5-nitro-2,3-dihydro-1H-indole
• Synonyms: 7-Bromo-5-nitroindoline

Database IDs

• CAS Number: 87240-06-0
• MDL Number: MFCD09258800
• PubChem SID: 162027263
• PubChem CID: 323490

CALCULATED PROPERTIES

• Acid pKa: 15.129345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1946487
• LogD (pH = 7.4): 2.1946492
• Log P: 2.1946492
• Molar Refractivity: 54.5089 cm^3
• Polarizability: 19.203848 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false