4-(3-oxopiperazin-1-yl)benzonitrile

• ChemBase ID: 257033
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: N1(CC(=O)NCC1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)N1CCNC(=O)C1
• InChI: InChI=1S/C11H11N3O/c12-7-9-1-3-10(4-2-9)14-6-5-13-11(15)8-14/h1-4H,5-6,8H2,(H,13,15)
• InChIKey: RJZYYNKAWQNSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-oxopiperazin-1-yl)benzonitrile
• IUPAC Traditional name: 4-(3-oxopiperazin-1-yl)benzonitrile
• Synonyms: 4-(3-oxopiperazin-1-yl)benzonitrile

Database IDs

• MDL Number: MFCD11099554
• PubChem SID: 164312943
• PubChem CID: 28411233

CALCULATED PROPERTIES

• Acid pKa: 13.030325
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66057765
• LogD (pH = 7.4): 0.66057676
• Log P: 0.66057765
• Molar Refractivity: 57.0427 cm^3
• Polarizability: 21.146948 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 224 - 226°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%