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

• ChemBase ID: 71105
• Molecular Formular: C14H7Br2N3O4
• Molecular Mass: 441.03108
• Monoisotopic Mass: 438.88032972
• SMILES: N1C(=O)/C(=N\c2cc(c(c(c2)Br)O)Br)/c2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: O=C1Nc2c(/C/1=N/c1cc(Br)c(c(c1)Br)O)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C14H7Br2N3O4/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: BOBXFWGFAPFGLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103515
• PubChem CID: 71299823

CALCULATED PROPERTIES

• Acid pKa: 5.947206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.155858
• LogD (pH = 7.4): 2.9069543
• Log P: 4.287226
• Molar Refractivity: 93.7718 cm^3
• Polarizability: 33.298626 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