(3Z)-6-chloro-3-[(dimethylamino)methylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 59570
• Molecular Formular: C11H11ClN2O
• Molecular Mass: 222.67084
• Monoisotopic Mass: 222.05599066
• SMILES: C\1(=C/N(C)C)/C(=O)Nc2c1ccc(c2)Cl
• Canonical SMILES: CN(/C=C/1\C(=O)Nc2c1ccc(c2)Cl)C
• InChI: InChI=1S/C11H11ClN2O/c1-14(2)6-9-8-4-3-7(12)5-10(8)13-11(9)15/h3-6H,1-2H3,(H,13,15)/b9-6-
• InChIKey: YJDOALCKVFVBTA-TWGQIWQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-6-chloro-3-[(dimethylamino)methylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-6-chloro-3-[(dimethylamino)methylidene]-1H-indol-2-one
• Synonyms: (Z)-6-chloro-3-((dimethylamino)methylene)indolin-2-one; (3Z)-6-Chloro-3-[(dimethylamino)methylene]-1,3-dihydro-2H-indol-2-one

Database IDs

• MDL Number: MFCD13176395
• PubChem SID: 162064333
• PubChem CID: 13339465

CALCULATED PROPERTIES

• Acid pKa: 10.988492
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4465581
• LogD (pH = 7.4): 1.8456298
• Log P: 1.8541708
• Molar Refractivity: 62.4721 cm^3
• Polarizability: 22.839172 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

DETAILS

InterBioScreen - BB_SC-7624

Z,E Isomers (1:1)