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

• ChemBase ID: 113513
• Molecular Formular: C10H6N2O6
• Molecular Mass: 250.16444
• Monoisotopic Mass: 250.02258592
• SMILES: N1(C(=O)c2c(C1=O)cccc2[N+](=O)[O-])CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)c2c(C1=O)c(ccc2)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O6/c13-7(14)4-11-9(15)5-2-1-3-6(12(17)18)8(5)10(11)16/h1-3H,4H2,(H,13,14)
• InChIKey: VEVGTTUIMHJYSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
• IUPAC Traditional name: (4-nitro-1,3-dioxoisoindol-2-yl)acetic acid
• Synonyms: (4-Nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid; (S)-2-((S)-3-Carboxymethyl-2-oxo-2,3-dihydro-imidazo[1,2-a]pyridin-3-yl)- succinic acid

Database IDs

• CAS Number: 15784-35-7
• MDL Number: MFCD00434207
• PubChem SID: 162097936
• PubChem CID: 272738

CALCULATED PROPERTIES

• Acid pKa: 2.2824128
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7102792
• LogD (pH = 7.4): -3.183335
• Log P: 0.33506662
• Molar Refractivity: 57.6208 cm^3
• Polarizability: 20.548624 Å^3
• Polar Surface Area: 120.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.509
• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%; 95+%