2-(3-oxopiperazin-1-yl)acetonitrile

• ChemBase ID: 276662
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: N#CCN1CC(=O)NCC1
• Canonical SMILES: N#CCN1CCNC(=O)C1
• InChI: InChI=1S/C6H9N3O/c7-1-3-9-4-2-8-6(10)5-9/h2-5H2,(H,8,10)
• InChIKey: WPVIOWUUAXJYOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-oxopiperazin-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3-oxopiperazin-1-yl)acetonitrile
• Synonyms: 2-(3-oxopiperazin-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD09944049
• PubChem SID: 164332572
• PubChem CID: 24704719

CALCULATED PROPERTIES

• Acid pKa: 11.824727
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5516059
• LogD (pH = 7.4): -1.5507333
• Log P: -1.5507065
• Molar Refractivity: 35.8865 cm^3
• Polarizability: 13.674002 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.692

Product Information

• Purity: 95%