1-(3-cyanophenyl)-3-(propan-2-yl)urea

• ChemBase ID: 256630
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: C(=O)(Nc1cc(C#N)ccc1)NC(C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NC(C)C
• InChI: InChI=1S/C11H13N3O/c1-8(2)13-11(15)14-10-5-3-4-9(6-10)7-12/h3-6,8H,1-2H3,(H2,13,14,15)
• InChIKey: GPMJJEPFKGJZOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanophenyl)-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-(3-cyanophenyl)-3-isopropylurea
• Synonyms: N-(3-cyanophenyl)-N'-isopropylurea

Database IDs

• MDL Number: MFCD11099418
• PubChem SID: 164312540
• PubChem CID: 23548625

CALCULATED PROPERTIES

• Acid pKa: 13.192278
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7305659
• LogD (pH = 7.4): 1.7305652
• Log P: 1.7305659
• Molar Refractivity: 59.3834 cm^3
• Polarizability: 21.855787 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.074

Product Information

• Purity: 95%