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

• ChemBase ID: 277471
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: C(=O)(Nc1cc(C#N)ccc1)NCC#C
• Canonical SMILES: C#CCNC(=O)Nc1cccc(c1)C#N
• InChI: InChI=1S/C11H9N3O/c1-2-6-13-11(15)14-10-5-3-4-9(7-10)8-12/h1,3-5,7H,6H2,(H2,13,14,15)
• InChIKey: UAGGJZBTIDXEDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-cyanophenyl)-3-(prop-2-yn-1-yl)urea
• IUPAC Traditional name: 1-(3-cyanophenyl)-3-(prop-2-yn-1-yl)urea
• Synonyms: 1-(3-cyanophenyl)-3-(prop-2-yn-1-yl)urea

Database IDs

• MDL Number: MFCD14631636
• PubChem SID: 164333381
• PubChem CID: 53532672

CALCULATED PROPERTIES

• Acid pKa: 13.132362
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.1852659
• LogD (pH = 7.4): 1.1852652
• Log P: 1.1852659
• Molar Refractivity: 57.7962 cm^3
• Polarizability: 20.762436 Å^3
• Polar Surface Area: 64.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 1.836

Product Information

• Purity: 95%