(2E)-N-(2,6-dichlorophenyl)imidazolidin-2-imine

• ChemBase ID: 5209
• Molecular Formular: C9H9Cl2N3
• Molecular Mass: 230.09386
• Monoisotopic Mass: 229.01735266
• SMILES: Clc1cccc(c1N=C1NCCN1)Cl
• Canonical SMILES: Clc1cccc(c1N=C1NCCN1)Cl
• InChI: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14)
• InChIKey: GJSURZIOUXUGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(2,6-dichlorophenyl)imidazolidin-2-imine
• IUPAC Traditional name: (2E)-N-(2,6-dichlorophenyl)imidazolidin-2-imine
• Synonyms: 2,6-DICHLORO-N-IMIDAZOLIDIN-2-YLIDENEANILINE

Database IDs

• PubChem SID: 162103351
• PubChem CID: 2803

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.622684
• LogD (pH = 7.4): 0.72948396
• Log P: 2.0373745
• Molar Refractivity: 59.3222 cm^3
• Polarizability: 21.936773 Å^3
• Polar Surface Area: 36.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.92
• LOG S: -2.67
• Solubility (Water): 4.95e-01 g/l

DETAILS

DrugBank - DB07566

Drug information: experimental