1,3-dioxo-2-(pyrimidin-2-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid

• ChemBase ID: 310635
• Molecular Formular: C13H7N3O4
• Molecular Mass: 269.21238
• Monoisotopic Mass: 269.04365572
• SMILES: N1(C(=O)c2c(C1=O)ccc(c2)C(=O)O)c1ncccn1
• Canonical SMILES: O=C1N(c2ncccn2)C(=O)c2c1cc(cc2)C(=O)O
• InChI: InChI=1S/C13H7N3O4/c17-10-8-3-2-7(12(19)20)6-9(8)11(18)16(10)13-14-4-1-5-15-13/h1-6H,(H,19,20)
• InChIKey: IUHFHKXIELVUJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dioxo-2-(pyrimidin-2-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
• IUPAC Traditional name: 1,3-dioxo-2-(pyrimidin-2-yl)isoindole-5-carboxylic acid
• Synonyms: 1,3-dioxo-2-pyrimidin-2-ylisoindoline-5-carboxylic acid

Database IDs

• CAS Number: 328549-52-6
• MDL Number: MFCD00423917

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.023234
• LogD (pH = 7.4): -2.3934233
• Log P: 0.9879161
• Molar Refractivity: 67.8556 cm^3
• Polarizability: 24.76427 Å^3
• Polar Surface Area: 100.46 Å^2