3-(4-formylpiperazin-1-yl)-3-oxopropanenitrile

• ChemBase ID: 254359
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: N1(C(=O)CC#N)CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)CC#N
• InChI: InChI=1S/C8H11N3O2/c9-2-1-8(13)11-5-3-10(7-12)4-6-11/h7H,1,3-6H2
• InChIKey: GBZJYOHCLWTKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-formylpiperazin-1-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-formylpiperazin-1-yl)-3-oxopropanenitrile
• Synonyms: 3-(4-formylpiperazin-1-yl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD04635876
• PubChem SID: 164310269
• PubChem CID: 2452217

CALCULATED PROPERTIES

• Acid pKa: 8.433344
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.6079497
• LogD (pH = 7.4): -1.6458701
• Log P: -1.6074437
• Molar Refractivity: 45.4135 cm^3
• Polarizability: 17.096064 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.516

Product Information

• Purity: 95%