2-(3-cyanophenoxy)-N-cyclopropylacetamide

• ChemBase ID: 265851
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: N#Cc1cc(OCC(=O)NC2CC2)ccc1
• Canonical SMILES: N#Cc1cccc(c1)OCC(=O)NC1CC1
• InChI: InChI=1S/C12H12N2O2/c13-7-9-2-1-3-11(6-9)16-8-12(15)14-10-4-5-10/h1-3,6,10H,4-5,8H2,(H,14,15)
• InChIKey: OQPHLSSMUJRJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanophenoxy)-N-cyclopropylacetamide
• IUPAC Traditional name: 2-(3-cyanophenoxy)-N-cyclopropylacetamide
• Synonyms: 2-(3-cyanophenoxy)-N-cyclopropylacetamide

Database IDs

• MDL Number: MFCD04890217
• PubChem SID: 164321761
• PubChem CID: 4819050

CALCULATED PROPERTIES

• Acid pKa: 13.6727495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.031952
• LogD (pH = 7.4): 1.0319518
• Log P: 1.031952
• Molar Refractivity: 58.2575 cm^3
• Polarizability: 22.531147 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 1.164

Product Information

• Purity: 95%