4-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 71543
• Molecular Formular: C15H8N2O6
• Molecular Mass: 312.23382
• Monoisotopic Mass: 312.03823599
• SMILES: c1(cccc2c1C(=O)N(C2=O)c1ccc(C(=O)O)cc1)[N+](=O)[O-]
• Canonical SMILES: OC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)cccc2[N+](=O)[O-]
• InChI: InChI=1S/C15H8N2O6/c18-13-10-2-1-3-11(17(22)23)12(10)14(19)16(13)9-6-4-8(5-7-9)15(20)21/h1-7H,(H,20,21)
• InChIKey: KIXLEFNFHOAVJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoic acid
• Synonyms: 4-(4-Nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid

Database IDs

• PubChem SID: 162103632
• PubChem CID: 3090009

CALCULATED PROPERTIES

• Acid pKa: 4.014302
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.6768687
• LogD (pH = 7.4): -0.9781849
• Log P: 2.1726246
• Molar Refractivity: 78.57 cm^3
• Polarizability: 28.443838 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT