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

• ChemBase ID: 71112
• Molecular Formular: C15H11N3O4
• Molecular Mass: 297.26554
• Monoisotopic Mass: 297.07495585
• SMILES: N1C(=O)/C(=N\c2ccc(cc2)OC)/c2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: COc1ccc(cc1)/N=C/1\C(=O)Nc2c1cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C15H11N3O4/c1-22-11-5-2-9(3-6-11)16-14-12-8-10(18(20)21)4-7-13(12)17-15(14)19/h2-8H,1H3,(H,16,17,19)
• InChIKey: VKRBYIUJUCWEEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103520
• PubChem CID: 5007291

CALCULATED PROPERTIES

• Acid pKa: 9.699414
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8955889
• LogD (pH = 7.4): 2.8935494
• Log P: 2.895615
• Molar Refractivity: 83.0085 cm^3
• Polarizability: 29.188347 Å^3
• Polar Surface Area: 96.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false