2-{2,5-dioxo-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-1-yl}acetic acid

• ChemBase ID: 233048
• Molecular Formular: C13H12N2O4
• Molecular Mass: 260.24538
• Monoisotopic Mass: 260.07970687
• SMILES: N1(C(=O)C2(NC1=O)c1c(CC2)cccc1)CC(=O)O
• Canonical SMILES: OC(=O)CN1C(=O)NC2(C1=O)CCc1c2cccc1
• InChI: InChI=1S/C13H12N2O4/c16-10(17)7-15-11(18)13(14-12(15)19)6-5-8-3-1-2-4-9(8)13/h1-4H,5-7H2,(H,14,19)(H,16,17)
• InChIKey: HMFNAAYSERMSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dioxo-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-1-yl}acetic acid
• IUPAC Traditional name: 2,5-dioxo-2',3'-dihydrospiro[imidazolidine-4,1'-indene]-1-ylacetic acid
• Synonyms: (2,5-dioxo-2',3'-dihydro-1H-spiro[imidazolidine-4,1'-inden]-1-yl)acetic acid

Database IDs

• MDL Number: MFCD06660514
• PubChem SID: 164288958
• PubChem CID: 3833872

CALCULATED PROPERTIES

• Acid pKa: 3.6321585
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1160442
• LogD (pH = 7.4): -2.5834336
• Log P: 0.7482834
• Molar Refractivity: 64.2606 cm^3
• Polarizability: 24.783955 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.34

Product Information

• Purity: 95%