N-(cyanomethyl)-2-(2-oxopiperazin-1-yl)acetamide

• ChemBase ID: 282741
• Molecular Formular: C8H12N4O2
• Molecular Mass: 196.20648
• Monoisotopic Mass: 196.09602564
• SMILES: N1(C(=O)CNCC1)CC(=O)NCC#N
• Canonical SMILES: N#CCNC(=O)CN1CCNCC1=O
• InChI: InChI=1S/C8H12N4O2/c9-1-2-11-7(13)6-12-4-3-10-5-8(12)14/h10H,2-6H2,(H,11,13)
• InChIKey: HPOSVVHCVBPATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyanomethyl)-2-(2-oxopiperazin-1-yl)acetamide
• IUPAC Traditional name: N-(cyanomethyl)-2-(2-oxopiperazin-1-yl)acetamide
• Synonyms: N-(cyanomethyl)-2-(2-oxopiperazin-1-yl)acetamide

Database IDs

• MDL Number: MFCD16706547
• PubChem SID: 180668272
• PubChem CID: 54595492

CALCULATED PROPERTIES

• Acid pKa: 8.260334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0847697
• LogD (pH = 7.4): -2.968357
• Log P: -3.0413208
• Molar Refractivity: 48.292 cm^3
• Polarizability: 18.623848 Å^3
• Polar Surface Area: 85.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.943

Product Information

• Purity: 95%