(Z)-2-(3-chlorophenyl)-N'-cyanoethenimidamide

• ChemBase ID: 58163
• Molecular Formular: C9H8ClN3
• Molecular Mass: 193.63292
• Monoisotopic Mass: 193.04067495
• SMILES: C(=N\C#N)(\N)/Cc1cc(ccc1)Cl
• Canonical SMILES: N#C/N=C(/Cc1cccc(c1)Cl)\N
• InChI: InChI=1S/C9H8ClN3/c10-8-3-1-2-7(4-8)5-9(12)13-6-11/h1-4H,5H2,(H2,12,13)
• InChIKey: JIHILOFXSSKHGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-2-(3-chlorophenyl)-N'-cyanoethenimidamide
• IUPAC Traditional name: (Z)-2-(3-chlorophenyl)-N'-cyanoethenimidamide
• Synonyms: (1Z)-2-(3-Chlorophenyl)-N'-cyanoethanimidamide

Database IDs

• MDL Number: MFCD15146425
• PubChem SID: 162062926
• PubChem CID: 12690016

CALCULATED PROPERTIES

• Acid pKa: 18.999834
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6600262
• LogD (pH = 7.4): 1.6818316
• Log P: 1.6821169
• Molar Refractivity: 52.0274 cm^3
• Polarizability: 19.433504 Å^3
• Polar Surface Area: 62.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false