2-(4-formylpiperazin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 285864
• Molecular Formular: C11H12N4O
• Molecular Mass: 216.23918
• Monoisotopic Mass: 216.10111102
• SMILES: c1(N2CCN(C=O)CC2)c(C#N)cccn1
• Canonical SMILES: O=CN1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C11H12N4O/c12-8-10-2-1-3-13-11(10)15-6-4-14(9-16)5-7-15/h1-3,9H,4-7H2
• InChIKey: NVPSNBQWSKTOKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylpiperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-formylpiperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(4-formylpiperazin-1-yl)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD16309340
• PubChem SID: 180671395
• PubChem CID: 71683761

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3386077
• LogD (pH = 7.4): 0.3394751
• Log P: 0.33948618
• Molar Refractivity: 60.1956 cm^3
• Polarizability: 22.110895 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.364

Product Information

• Purity: 95%