1-(3-cyanophenyl)-3-cyclopropylurea

• ChemBase ID: 256898
• Molecular Formular: C11H11N3O
• Molecular Mass: 201.22454
• Monoisotopic Mass: 201.09021199
• SMILES: C(=O)(NC1CC1)Nc1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)NC1CC1
• InChI: InChI=1S/C11H11N3O/c12-7-8-2-1-3-10(6-8)14-11(15)13-9-4-5-9/h1-3,6,9H,4-5H2,(H2,13,14,15)
• InChIKey: AZNAUMIYMPSVLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanophenyl)-3-cyclopropylurea
• IUPAC Traditional name: 1-(3-cyanophenyl)-3-cyclopropylurea
• Synonyms: N-(3-cyanophenyl)-N'-cyclopropylurea

Database IDs

• MDL Number: MFCD11099513
• PubChem SID: 164312808
• PubChem CID: 39869726

CALCULATED PROPERTIES

• Acid pKa: 13.189066
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4227474
• LogD (pH = 7.4): 1.4227468
• Log P: 1.4227475
• Molar Refractivity: 57.4272 cm^3
• Polarizability: 21.13169 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.59

Product Information

• Purity: 95%