2-{[4-(3-chloroquinoxalin-2-yl)piperazin-1-yl]methylidene}propanedinitrile

• ChemBase ID: 81753
• Molecular Formular: C16H13ClN6
• Molecular Mass: 324.76762
• Monoisotopic Mass: 324.08902213
• SMILES: n1c(c(nc2c1cccc2)Cl)N1CCN(CC1)C=C(C#N)C#N
• Canonical SMILES: N#CC(=CN1CCN(CC1)c1nc2ccccc2nc1Cl)C#N
• InChI: InChI=1S/C16H13ClN6/c17-15-16(21-14-4-2-1-3-13(14)20-15)23-7-5-22(6-8-23)11-12(9-18)10-19/h1-4,11H,5-8H2
• InChIKey: VVJAMVLVIKRPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(3-chloroquinoxalin-2-yl)piperazin-1-yl]methylidene}propanedinitrile
• IUPAC Traditional name: 2-{[4-(3-chloroquinoxalin-2-yl)piperazin-1-yl]methylidene}propanedinitrile
• Synonyms: 2-{[4-(3-chloroquinoxalin-2-yl)piperazino]methylene}malononitrile

Database IDs

• MDL Number: MFCD01935244
• PubChem SID: 162068872
• PubChem CID: 2777717

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.6401904
• LogD (pH = 7.4): 2.640208
• Log P: 2.640208
• Molar Refractivity: 89.1494 cm^3
• Polarizability: 33.722237 Å^3
• Polar Surface Area: 79.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true