4-{[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}benzonitrile

• ChemBase ID: 78946
• Molecular Formular: C12H8ClN5
• Molecular Mass: 257.67842
• Monoisotopic Mass: 257.04682296
• SMILES: n1c(ccc(n1)Cl)N/N=C/c1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)/C=N/Nc1ccc(nn1)Cl
• InChI: InChI=1S/C12H8ClN5/c13-11-5-6-12(18-16-11)17-15-8-10-3-1-9(7-14)2-4-10/h1-6,8H,(H,17,18)
• InChIKey: LQJRPSJQJJNRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}benzonitrile
• IUPAC Traditional name: 4-{[2-(6-chloropyridazin-3-yl)hydrazin-1-ylidene]methyl}benzonitrile
• Synonyms: 4-[2-(6-chloropyridazin-3-yl)carbohydrazonoyl]benzonitrile

Database IDs

• MDL Number: MFCD00105028
• PubChem SID: 162043709
• PubChem CID: 9582102

CALCULATED PROPERTIES

• Acid pKa: 12.717265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8747814
• LogD (pH = 7.4): 2.877051
• Log P: 2.877946
• Molar Refractivity: 73.9873 cm^3
• Polarizability: 25.62072 Å^3
• Polar Surface Area: 73.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true