2-chloro-N-(1-cyanocyclohexyl)propanamide

• ChemBase ID: 233783
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: C(=O)(NC1(C#N)CCCCC1)C(Cl)C
• Canonical SMILES: CC(C(=O)NC1(CCCCC1)C#N)Cl
• InChI: InChI=1S/C10H15ClN2O/c1-8(11)9(14)13-10(7-12)5-3-2-4-6-10/h8H,2-6H2,1H3,(H,13,14)
• InChIKey: NORBIVAWQUKFIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyanocyclohexyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(1-cyanocyclohexyl)propanamide
• Synonyms: 2-chloro-N-(1-cyanocyclohexyl)propanamide

Database IDs

• MDL Number: MFCD05263145
• PubChem SID: 164289693
• PubChem CID: 3858086

CALCULATED PROPERTIES

• Acid pKa: 5.9412236
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7462217
• LogD (pH = 7.4): 1.0206364
• Log P: 1.8628457
• Molar Refractivity: 54.7276 cm^3
• Polarizability: 21.342018 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 1.652

Product Information

• Purity: 95%