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

• ChemBase ID: 71110
• Molecular Formular: C17H15N3O6
• Molecular Mass: 357.3175
• Monoisotopic Mass: 357.09608522
• SMILES: N1C(=O)/C(=N\c2cc(c(c(c2)OC)OC)OC)/c2cc(ccc12)[N+](=O)[O-]
• Canonical SMILES: COc1cc(/N=C/2\C(=O)Nc3c2cc(cc3)[N+](=O)[O-])cc(c1OC)OC
• InChI: InChI=1S/C17H15N3O6/c1-24-13-6-9(7-14(25-2)16(13)26-3)18-15-11-8-10(20(22)23)4-5-12(11)19-17(15)21/h4-8H,1-3H3,(H,18,19,21)
• InChIKey: DOJWHYZLQYXSFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103703
• PubChem CID: 71299901

CALCULATED PROPERTIES

• Acid pKa: 9.699244
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 2.5802464
• LogD (pH = 7.4): 2.578206
• Log P: 2.5802724
• Molar Refractivity: 95.9349 cm^3
• Polarizability: 34.28933 Å^3
• Polar Surface Area: 114.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false