3-[2-(4-nitrophenyl)hydrazin-1-ylidene]-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 110555
• Molecular Formular: C14H10N4O3
• Molecular Mass: 282.2542
• Monoisotopic Mass: 282.0752902
• SMILES: [O-][N+](=O)c1ccc(N/N=C\2/C(=O)Nc3ccccc23)cc1
• Canonical SMILES: O=C1Nc2c(/C/1=N\Nc1ccc(cc1)[N+](=O)[O-])cccc2
• InChI: InChI=1S/C14H10N4O3/c19-14-13(11-3-1-2-4-12(11)15-14)17-16-9-5-7-10(8-6-9)18(20)21/h1-8,16H,(H,15,17,19)
• InChIKey: NUCUIOZKXRGHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-nitrophenyl)hydrazin-1-ylidene]-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: 3-[2-(4-nitrophenyl)hydrazin-1-ylidene]-1H-indol-2-one
• Synonyms: ISATIN-3-p-NITROPHENYLHYDRAZONE

Database IDs

• CAS Number: 31107-06-9
• PubChem SID: 162096154
• PubChem CID: 5381370

CALCULATED PROPERTIES

• Acid pKa: 9.930581
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0063674
• LogD (pH = 7.4): 3.0051756
• Log P: 3.0063922
• Molar Refractivity: 79.5374 cm^3
• Polarizability: 27.814243 Å^3
• Polar Surface Area: 99.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05215516

MP Biomedicals Rare Chemical collection