2-chloro-N-(3-chloro-4-cyanophenyl)propanamide

• ChemBase ID: 251746
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: C(=O)(Nc1cc(c(C#N)cc1)Cl)C(Cl)C
• Canonical SMILES: N#Cc1ccc(cc1Cl)NC(=O)C(Cl)C
• InChI: InChI=1S/C10H8Cl2N2O/c1-6(11)10(15)14-8-3-2-7(5-13)9(12)4-8/h2-4,6H,1H3,(H,14,15)
• InChIKey: BLZVELGKALQDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-chloro-4-cyanophenyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(3-chloro-4-cyanophenyl)propanamide
• Synonyms: 2-chloro-N-(3-chloro-4-cyanophenyl)propanamide

Database IDs

• MDL Number: MFCD09040367
• PubChem SID: 164307656
• PubChem CID: 16227002

CALCULATED PROPERTIES

• Acid pKa: 12.901618
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.777205
• LogD (pH = 7.4): 2.7772038
• Log P: 2.777205
• Molar Refractivity: 60.6945 cm^3
• Polarizability: 22.669472 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.007

Product Information

• Purity: 95%