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

• ChemBase ID: 56195
• Molecular Formular: C15H14N2O6
• Molecular Mass: 318.28146
• Monoisotopic Mass: 318.08518618
• SMILES: c1cc(c2C(=O)N(C(=O)c2c1)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/C15H14N2O6/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/h1-3,8-9H,4-7H2,(H,20,21)
• InChIKey: OYSVLSUFXVYDTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02870884
• PubChem SID: 162060958
• PubChem CID: 798266

CALCULATED PROPERTIES

• Acid pKa: 3.1822846
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.41481805
• LogD (pH = 7.4): -1.5694088
• Log P: 1.8790983
• Molar Refractivity: 78.7903 cm^3
• Polarizability: 28.888792 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false