N-(3-cyanophenyl)propanamide

• ChemBase ID: 258404
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: N#Cc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C10H10N2O/c1-2-10(13)12-9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: GPQZNTIOOWYTON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01812194
• PubChem SID: 164314314
• PubChem CID: 910264

CALCULATED PROPERTIES

• Acid pKa: 13.839156
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7675883
• LogD (pH = 7.4): 1.767588
• Log P: 1.7675883
• Molar Refractivity: 51.2695 cm^3
• Polarizability: 18.876635 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84 - 86°C
• Hydrophobicity(logP): 1.721

Product Information

• Purity: 95%