3,5-dioxopiperazine-1-carbaldehyde

• ChemBase ID: 286066
• Molecular Formular: C5H6N2O3
• Molecular Mass: 142.11274
• Monoisotopic Mass: 142.03784206
• SMILES: N1C(=O)CN(C=O)CC1=O
• Canonical SMILES: O=CN1CC(=O)NC(=O)C1
• InChI: InChI=1S/C5H6N2O3/c8-3-7-1-4(9)6-5(10)2-7/h3H,1-2H2,(H,6,9,10)
• InChIKey: VQSWVIMFICQGKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dioxopiperazine-1-carbaldehyde
• IUPAC Traditional name: 3,5-dioxopiperazine-1-carbaldehyde
• Synonyms: 3,5-dioxopiperazine-1-carbaldehyde

Database IDs

• MDL Number: MFCD01945387
• PubChem SID: 180671597
• PubChem CID: 1902996

CALCULATED PROPERTIES

• Acid pKa: 11.490575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2706573
• LogD (pH = 7.4): -2.2706916
• Log P: -2.2706568
• Molar Refractivity: 30.6824 cm^3
• Polarizability: 11.910504 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): -1.594

Product Information

• Purity: 95%