1-(2-cyanophenyl)-3-(prop-2-en-1-yl)urea

• ChemBase ID: 51457
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: C(=O)(Nc1c(C#N)cccc1)NCC=C
• Canonical SMILES: C=CCNC(=O)Nc1ccccc1C#N
• InChI: InChI=1S/C11H11N3O/c1-2-7-13-11(15)14-10-6-4-3-5-9(10)8-12/h2-6H,1,7H2,(H2,13,14,15)
• InChIKey: QVSRDJXDMRTCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyanophenyl)-3-(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-(2-cyanophenyl)-3-(prop-2-en-1-yl)urea
• Synonyms: N-Allyl-N'-(2-cyanophenyl)urea

Database IDs

• CAS Number: 122372-27-4
• MDL Number: MFCD16622763
• PubChem SID: 162056220
• PubChem CID: 14271357

CALCULATED PROPERTIES

• Acid pKa: 12.03425
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6884326
• LogD (pH = 7.4): 1.6884232
• Log P: 1.6884327
• Molar Refractivity: 59.3787 cm^3
• Polarizability: 21.61483 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175 °C; 173-175°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%