(3E)-3-[(4-methylphenyl)imino]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 60696
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: C\1(=N\c2ccc(cc2)C)/C(=O)Nc2c1cccc2
• Canonical SMILES: Cc1ccc(cc1)/N=C\1/C(=O)Nc2c1cccc2
• InChI: InChI=1S/C15H12N2O/c1-10-6-8-11(9-7-10)16-14-12-4-2-3-5-13(12)17-15(14)18/h2-9H,1H3,(H,16,17,18)
• InChIKey: ZETUOQQJYCOFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(4-methylphenyl)imino]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3E)-3-[(4-methylphenyl)imino]-1H-indol-2-one
• Synonyms: (3E)-3-[(4-Methylphenyl)imino]-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD00443382
• PubChem SID: 162026437
• PubChem CID: 326728

CALCULATED PROPERTIES

• Acid pKa: 10.057172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6267116
• LogD (pH = 7.4): 3.6258159
• Log P: 3.6267235
• Molar Refractivity: 74.2618 cm^3
• Polarizability: 26.531046 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false