4-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}benzonitrile

• ChemBase ID: 71096
• Molecular Formular: C15H8ClN3O
• Molecular Mass: 281.69652
• Monoisotopic Mass: 281.03558957
• SMILES: C(#N)c1ccc(cc1)/N=C/1\C(=O)Nc2c1cc(cc2)Cl
• Canonical SMILES: N#Cc1ccc(cc1)/N=C/1\C(=O)Nc2c1cc(Cl)cc2
• InChI: InChI=1S/C15H8ClN3O/c16-10-3-6-13-12(7-10)14(15(20)19-13)18-11-4-1-9(8-17)2-5-11/h1-7H,(H,18,19,20)
• InChIKey: PFUQSOKNHMDFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3Z)-5-chloro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}benzonitrile
• IUPAC Traditional name: 4-{[(3Z)-5-chloro-2-oxo-1H-indol-3-ylidene]amino}benzonitrile
• Synonyms: 4-(5-Chloro-2-oxo-1,2-dihydro-indol-3-ylideneamino)benzonitrile

Database IDs

• PubChem SID: 162103597
• PubChem CID: 68356354

CALCULATED PROPERTIES

• Acid pKa: 10.0386915
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.573431
• LogD (pH = 7.4): 3.572496
• Log P: 3.573443
• Molar Refractivity: 79.747 cm^3
• Polarizability: 28.464672 Å^3
• Polar Surface Area: 65.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false