2-chloro-6-[2-(2-chloro-2-cyanoethyl)hydrazin-1-yl]benzonitrile

• ChemBase ID: 81590
• Molecular Formular: C10H8Cl2N4
• Molecular Mass: 255.10332
• Monoisotopic Mass: 254.01260164
• SMILES: N#Cc1c(cccc1NNCC(C#N)Cl)Cl
• Canonical SMILES: N#CC(CNNc1cccc(c1C#N)Cl)Cl
• InChI: InChI=1S/C10H8Cl2N4/c11-7(4-13)6-15-16-10-3-1-2-9(12)8(10)5-14/h1-3,7,15-16H,6H2
• InChIKey: XKIMGBFUKJCDGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-[2-(2-chloro-2-cyanoethyl)hydrazin-1-yl]benzonitrile
• IUPAC Traditional name: 2-chloro-6-[2-(2-chloro-2-cyanoethyl)hydrazin-1-yl]benzonitrile
• Synonyms: 2-chloro-6-[2-(2-chloro-2-cyanoethyl)hydrazino]benzonitrile

Database IDs

• MDL Number: MFCD00122174
• PubChem SID: 162068709
• PubChem CID: 2777482

CALCULATED PROPERTIES

• Acid pKa: 16.559166
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4610286
• LogD (pH = 7.4): 2.461083
• Log P: 2.4610837
• Molar Refractivity: 74.7711 cm^3
• Polarizability: 23.879528 Å^3
• Polar Surface Area: 71.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true