3-hydroxycyclobut-3-ene-1,2-dione

• ChemBase ID: 128436
• Molecular Formular: C4H2O3
• Molecular Mass: 98.05688
• Monoisotopic Mass: 98.00039392
• SMILES: O=C1C(=CC1=O)O
• Canonical SMILES: OC1=CC(=O)C1=O
• InChI: InChI=1S/C4H2O3/c5-2-1-3(6)4(2)7/h1,5H
• InChIKey: KGPQKNJSZNXOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxycyclobut-3-ene-1,2-dione
• IUPAC Traditional name: moniliformin
• Synonyms: Moniliformin

Database IDs

• CAS Number: 71376-34-6
• PubChem SID: 162222743
• PubChem CID: 40452
• Chemspider ID: 36957
• Wikipedia Title: Moniliformin

CALCULATED PROPERTIES

• Acid pKa: 6.316464
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22096232
• LogD (pH = 7.4): -0.8337931
• Log P: 0.28261888
• Molar Refractivity: 22.8278 cm^3
• Polarizability: 8.035238 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: yes in water
• Apperance: Yellow crystalline solid
• Melting Point: Decomposes at 345-355 °C without melting