4-chloro-N-(pyridin-3-yl)benzene-1-carbonimidoyl chloride hydrochloride

• ChemBase ID: 79043
• Molecular Formular: C12H9Cl3N2
• Molecular Mass: 287.57226
• Monoisotopic Mass: 285.98313134
• SMILES: N(=C(\c1ccc(cc1)Cl)/Cl)/c1cccnc1.Cl
• Canonical SMILES: Clc1ccc(cc1)/C(=N/c1cccnc1)/Cl.Cl
• InChI: InChI=1S/C12H8Cl2N2.ClH/c13-10-5-3-9(4-6-10)12(14)16-11-2-1-7-15-8-11;/h1-8H;1H
• InChIKey: OBECWIAXDZRFOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(pyridin-3-yl)benzene-1-carbonimidoyl chloride hydrochloride
• IUPAC Traditional name: 4-chloro-N-(pyridin-3-yl)benzenecarbonimidoyl chloride hydrochloride
• Synonyms: N1-(3-pyridyl)-4-chlorobenzene-1-carboximidoyl chloride hydrochloride

Database IDs

• MDL Number: MFCD00277371
• PubChem SID: 162043806
• PubChem CID: 2774621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7049437
• LogD (pH = 7.4): 3.7121959
• Log P: 3.712289
• Molar Refractivity: 68.5662 cm^3
• Polarizability: 25.270126 Å^3
• Polar Surface Area: 25.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true