(3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)imino]-5-nitro-2,3-dihydro-1H-indol-2-one

• ChemBase ID: 71098
• Molecular Formular: C14H7Cl2N3O4
• Molecular Mass: 352.12908
• Monoisotopic Mass: 350.98136108
• SMILES: N1C(=O)/C(=N\c2cc(c(c(c2)Cl)O)Cl)/c2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: O=C1Nc2c(/C/1=N/c1cc(Cl)c(c(c1)Cl)O)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C14H7Cl2N3O4/c15-9-3-6(4-10(16)13(9)20)17-12-8-5-7(19(22)23)1-2-11(8)18-14(12)21/h1-5,20H,(H,17,18,21)
• InChIKey: QNDTTXKNSMDCBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)imino]-5-nitro-2,3-dihydro-1H-indol-2-one
• IUPAC Traditional name: (3Z)-3-[(3,5-dichloro-4-hydroxyphenyl)imino]-5-nitro-1H-indol-2-one
• Synonyms: 3-(3,5-Dichloro-4-hydroxy-phenylimino)-5-nitro-1,3-dihydro-indol-2-one

Database IDs

• PubChem SID: 162103510
• PubChem CID: 71299820

CALCULATED PROPERTIES

• Acid pKa: 5.702426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7485783
• LogD (pH = 7.4): 2.4014552
• Log P: 3.9578104
• Molar Refractivity: 88.1358 cm^3
• Polarizability: 31.222837 Å^3
• Polar Surface Area: 107.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false