(3Z)-3-[(4-aminophenyl)imino]-5-chloro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 71108
• Molecular Formular: C14H10ClN3O
• Molecular Mass: 271.7017
• Monoisotopic Mass: 271.05123964
• SMILES: N1C(=O)/C(=N\c2ccc(cc2)N)/c2cc(ccc12)Cl
• Canonical SMILES: Nc1ccc(cc1)/N=C/1\C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C14H10ClN3O/c15-8-1-6-12-11(7-8)13(14(19)18-12)17-10-4-2-9(16)3-5-10/h1-7H,16H2,(H,17,18,19)
• InChIKey: UCAKFJMOJORULQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(4-aminophenyl)imino]-5-chloro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(4-aminophenyl)imino]-5-chloro-1H-indol-2-one
• Synonyms: 3-(4-Amino-phenylimino)-5-chloro-1,3-dihydro-indol-2-one

Database IDs

• PubChem SID: 162103517
• PubChem CID: 71299824

CALCULATED PROPERTIES

• Acid pKa: 10.0387335
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8863177
• LogD (pH = 7.4): 2.8874476
• Log P: 2.8884208
• Molar Refractivity: 78.7258 cm^3
• Polarizability: 27.772083 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false