N-(1-cyanocyclopentyl)-2-methylpropanamide

• ChemBase ID: 270979
• Molecular Formular: C10H16N2O
• Molecular Mass: 180.24684
• Monoisotopic Mass: 180.12626314
• SMILES: C(=O)(NC1(C#N)CCCC1)C(C)C
• Canonical SMILES: CC(C(=O)NC1(CCCC1)C#N)C
• InChI: InChI=1S/C10H16N2O/c1-8(2)9(13)12-10(7-11)5-3-4-6-10/h8H,3-6H2,1-2H3,(H,12,13)
• InChIKey: MFERAZUCTFXDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-cyanocyclopentyl)-2-methylpropanamide
• IUPAC Traditional name: N-(1-cyanocyclopentyl)-2-methylpropanamide
• Synonyms: N-(1-cyanocyclopentyl)-2-methylpropanamide

Database IDs

• MDL Number: MFCD12783693
• PubChem SID: 164326889
• PubChem CID: 50986529

CALCULATED PROPERTIES

• Acid pKa: 8.447466
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5552565
• LogD (pH = 7.4): 1.5228227
• Log P: 1.555691
• Molar Refractivity: 50.0809 cm^3
• Polarizability: 19.475931 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.789

Product Information

• Purity: 95%