3-cyano-N-ethylbenzamide

• ChemBase ID: 257743
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: C(=O)(c1cc(C#N)ccc1)NCC
• Canonical SMILES: CCNC(=O)c1cccc(c1)C#N
• InChI: InChI=1S/C10H10N2O/c1-2-12-10(13)9-5-3-4-8(6-9)7-11/h3-6H,2H2,1H3,(H,12,13)
• InChIKey: BPJJXDSASOLMCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyano-N-ethylbenzamide
• IUPAC Traditional name: 3-cyano-N-ethylbenzamide
• Synonyms: 3-cyano-N-ethylbenzamide

Database IDs

• MDL Number: MFCD09938849
• PubChem SID: 164313653
• PubChem CID: 18711964

CALCULATED PROPERTIES

• Acid pKa: 14.453756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2604661
• LogD (pH = 7.4): 1.2604663
• Log P: 1.2604663
• Molar Refractivity: 50.5033 cm^3
• Polarizability: 18.671204 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 1.291

Product Information

• Purity: 95%