3-amino-5-bromo-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 308272
• Molecular Formular: C8H7BrN2O
• Molecular Mass: 227.05798
• Monoisotopic Mass: 225.97417485
• SMILES: C1(=O)Nc2c(C1N)cc(cc2)Br
• Canonical SMILES: O=C1Nc2c(C1N)cc(cc2)Br
• InChI: InChI=1S/C8H7BrN2O/c9-4-1-2-6-5(3-4)7(10)8(12)11-6/h1-3,7H,10H2,(H,11,12)
• InChIKey: ZPTWXWQOQKYHCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-bromo-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-amino-5-bromo-1,3-dihydroindol-2-one
• Synonyms: 3-amino-5-bromo-1,3-dihydro-2H-indol-2-one

Database IDs

• CAS Number: 774501-93-8
• MDL Number: MFCD08282685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.884215
• LogD (pH = 7.4): 0.70236075
• Log P: 1.0187626
• Molar Refractivity: 50.2034 cm^3
• Polarizability: 18.861082 Å^3
• Polar Surface Area: 55.12 Å^2