2-cyano-2-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]acetamide

• ChemBase ID: 124769
• Molecular Formular: C11H7N3O2
• Molecular Mass: 213.19218
• Monoisotopic Mass: 213.05382648
• SMILES: C\1(=C(/C(=O)N)\C#N)/C(=O)Nc2c1cccc2
• Canonical SMILES: N#C/C(=C\1/C(=O)Nc2c1cccc2)/C(=O)N
• InChI: InChI=1S/C11H7N3O2/c12-5-7(10(13)15)9-6-3-1-2-4-8(6)14-11(9)16/h1-4H,(H2,13,15)(H,14,16)/b9-7-
• InChIKey: SNPYAXJHMCQQFO-CLFYSBASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-2-[(3Z)-2-oxo-2,3-dihydro-1H-indol-3-ylidene]acetamide
• IUPAC Traditional name: 2-cyano-2-[(3Z)-2-oxo-1H-indol-3-ylidene]acetamide
• Synonyms: (Z)-2-cyano-2-(2-oxoindolin-3-ylidene)acetamide

Database IDs

• PubChem SID: 162219122
• PubChem CID: 954132

CALCULATED PROPERTIES

• Acid pKa: 9.473034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.093183994
• LogD (pH = 7.4): 0.09617669
• Log P: 0.09314556
• Molar Refractivity: 58.1542 cm^3
• Polarizability: 20.91147 Å^3
• Polar Surface Area: 95.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-9570

Isomers