(3Z)-5-chloro-3-(phenylimino)-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 37041
• Molecular Formular: C14H9ClN2O
• Molecular Mass: 256.68706
• Monoisotopic Mass: 256.0403406
• SMILES: c1(ccc2c(c1)/C(=N/c1ccccc1)/C(=O)N2)Cl
• Canonical SMILES: Clc1ccc2c(c1)/C(=N/c1ccccc1)/C(=O)N2
• InChI: InChI=1S/C14H9ClN2O/c15-9-6-7-12-11(8-9)13(14(18)17-12)16-10-4-2-1-3-5-10/h1-8H,(H,16,17,18)
• InChIKey: VFXPKKZLSCGOIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-5-chloro-3-(phenylimino)-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-5-chloro-3-(phenylimino)-1H-indol-2-one
• Synonyms: (3Z)-5-Chloro-3-(phenylimino)-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD12028076
• PubChem SID: 161000348
• PubChem CID: 11253882

CALCULATED PROPERTIES

• Acid pKa: 10.038699
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7173347
• LogD (pH = 7.4): 3.7163997
• Log P: 3.717347
• Molar Refractivity: 74.0254 cm^3
• Polarizability: 26.624615 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