2-(5-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid

• ChemBase ID: 235320
• Molecular Formular: C10H6N2O6
• Molecular Mass: 250.16444
• Monoisotopic Mass: 250.02258592
• SMILES: N1(C(=O)c2c(C1=O)ccc([N+](=O)[O-])c2)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)c2c(C1=O)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C10H6N2O6/c13-8(14)4-11-9(15)6-2-1-5(12(17)18)3-7(6)10(11)16/h1-3H,4H2,(H,13,14)
• InChIKey: IYUGAIHDSMCVCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
• IUPAC Traditional name: (5-nitro-1,3-dioxoisoindol-2-yl)acetic acid
• Synonyms: (5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetic acid

Database IDs

• CAS Number: 10133-88-7
• MDL Number: MFCD00435974
• PubChem SID: 164291230
• PubChem CID: 272737

CALCULATED PROPERTIES

• Acid pKa: 2.25213
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.6476727
• LogD (pH = 7.4): -3.1808193
• Log P: 0.33506662
• Molar Refractivity: 56.6166 cm^3
• Polarizability: 20.545502 Å^3
• Polar Surface Area: 117.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 0.786

Product Information

• Purity: 95%