2-{[(2-chloro-5-nitrophenyl)methylidene]amino}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 81812
• Molecular Formular: C15H8ClN3O4
• Molecular Mass: 329.69472
• Monoisotopic Mass: 329.02033343
• SMILES: N1(C(=O)c2c(cccc2)C1=O)/N=C/c1c(ccc(c1)[N+](=O)[O-])Cl
• Canonical SMILES: Clc1ccc(cc1/C=N/N1C(=O)c2c(C1=O)cccc2)[N+](=O)[O-]
• InChI: InChI=1S/C15H8ClN3O4/c16-13-6-5-10(19(22)23)7-9(13)8-17-18-14(20)11-3-1-2-4-12(11)15(18)21/h1-8H
• InChIKey: HKKAJYQKDOSXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chloro-5-nitrophenyl)methylidene]amino}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-{[(2-chloro-5-nitrophenyl)methylidene]amino}isoindole-1,3-dione
• Synonyms: 2-[(2-chloro-5-nitrobenzylidene)amino]isoindoline-1,3-dione

Database IDs

• MDL Number: MFCD00136178
• PubChem SID: 162068931
• PubChem CID: 6861644

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.3767006
• LogD (pH = 7.4): 3.3767006
• Log P: 3.3767006
• Molar Refractivity: 84.5434 cm^3
• Polarizability: 30.16583 Å^3
• Polar Surface Area: 95.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true