2-chloro-N-(5-chloro-2-cyanophenyl)propanamide

• ChemBase ID: 233598
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: N(C(=O)C(Cl)C)c1c(C#N)ccc(c1)Cl
• Canonical SMILES: N#Cc1ccc(cc1NC(=O)C(Cl)C)Cl
• InChI: InChI=1S/C10H8Cl2N2O/c1-6(11)10(15)14-9-4-8(12)3-2-7(9)5-13/h2-4,6H,1H3,(H,14,15)
• InChIKey: WASLAAXOUVHPOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-chloro-2-cyanophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(5-chloro-2-cyanophenyl)propanamide
• Synonyms: 2-chloro-N-(5-chloro-2-cyanophenyl)propanamide

Database IDs

• MDL Number: MFCD05263180
• PubChem SID: 164289508
• PubChem CID: 3852178

CALCULATED PROPERTIES

• Acid pKa: 11.821192
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.777205
• LogD (pH = 7.4): 2.7771895
• Log P: 2.777205
• Molar Refractivity: 60.6945 cm^3
• Polarizability: 22.653608 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.437

Product Information

• Purity: 95%