1-(3-cyanophenyl)-3,3-dimethylurea

• ChemBase ID: 278075
• Molecular Formular: C10H11N3O
• Molecular Mass: 189.21384
• Monoisotopic Mass: 189.09021199
• SMILES: C(=O)(Nc1cc(C#N)ccc1)N(C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N(C)C
• InChI: InChI=1S/C10H11N3O/c1-13(2)10(14)12-9-5-3-4-8(6-9)7-11/h3-6H,1-2H3,(H,12,14)
• InChIKey: ZDWFQUORZLHJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanophenyl)-3,3-dimethylurea
• IUPAC Traditional name: 1-(3-cyanophenyl)-3,3-dimethylurea
• Synonyms: 1-(3-cyanophenyl)-3,3-dimethylurea

Database IDs

• MDL Number: MFCD19982495
• PubChem SID: 164333985
• PubChem CID: 53534950

CALCULATED PROPERTIES

• Acid pKa: 13.103677
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.180859
• LogD (pH = 7.4): 1.1808581
• Log P: 1.180859
• Molar Refractivity: 55.1127 cm^3
• Polarizability: 20.016836 Å^3
• Polar Surface Area: 56.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.112

Product Information

• Purity: 95%