2-chloro-N-(1-cyanocycloheptyl)acetamide

• ChemBase ID: 254082
• Molecular Formular: C10H15ClN2O
• Molecular Mass: 214.6919
• Monoisotopic Mass: 214.08729079
• SMILES: N#CC1(NC(=O)CCl)CCCCCC1
• Canonical SMILES: ClCC(=O)NC1(CCCCCC1)C#N
• InChI: InChI=1S/C10H15ClN2O/c11-7-9(14)13-10(8-12)5-3-1-2-4-6-10/h1-7H2,(H,13,14)
• InChIKey: CZNVYLAMYMEXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1-cyanocycloheptyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(1-cyanocycloheptyl)acetamide
• Synonyms: 2-chloro-N-(1-cyanocycloheptyl)acetamide

Database IDs

• CAS Number: 78735-01-0
• MDL Number: MFCD08277627
• PubChem SID: 164309992
• PubChem CID: 12945476

CALCULATED PROPERTIES

• Acid pKa: 5.968895
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.628147
• LogD (pH = 7.4): 0.9021072
• Log P: 1.7386501
• Molar Refractivity: 54.8347 cm^3
• Polarizability: 21.341091 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.682

Product Information

• Purity: 95%