(3E)-3-(phenylimino)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 60695
• Molecular Formular: C14H10N2O
• Molecular Mass: 222.242
• Monoisotopic Mass: 222.07931295
• SMILES: C\1(=N\c2ccccc2)/C(=O)Nc2c1cccc2
• Canonical SMILES: O=C1Nc2c(/C/1=N\c1ccccc1)cccc2
• InChI: InChI=1S/C14H10N2O/c17-14-13(15-10-6-2-1-3-7-10)11-8-4-5-9-12(11)16-14/h1-9H,(H,15,16,17)
• InChIKey: XHQFUPTZQYGGHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-(phenylimino)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3E)-3-(phenylimino)-1H-indol-2-one
• Synonyms: (3E)-3-(Phenylimino)-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD00859189
• PubChem SID: 162026436
• PubChem CID: 36607

CALCULATED PROPERTIES

• Acid pKa: 10.057162
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1132905
• LogD (pH = 7.4): 3.1123946
• Log P: 3.1133022
• Molar Refractivity: 69.2206 cm^3
• Polarizability: 24.765654 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