1-phenyl-3-(prop-2-enoyl)urea

• ChemBase ID: 251481
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: C(=O)(NC(=O)C=C)Nc1ccccc1
• Canonical SMILES: C=CC(=O)NC(=O)Nc1ccccc1
• InChI: InChI=1S/C10H10N2O2/c1-2-9(13)12-10(14)11-8-6-4-3-5-7-8/h2-7H,1H2,(H2,11,12,13,14)
• InChIKey: XEJPYSLOJFWBAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(prop-2-enoyl)urea
• IUPAC Traditional name: 1-phenyl-3-(prop-2-enoyl)urea
• Synonyms: 1-phenyl-3-prop-2-enoylurea

Database IDs

• MDL Number: MFCD19381841
• PubChem SID: 164307391
• PubChem CID: 13048719

CALCULATED PROPERTIES

• Acid pKa: 11.285646
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6223112
• LogD (pH = 7.4): 1.6222562
• Log P: 1.622312
• Molar Refractivity: 53.8113 cm^3
• Polarizability: 19.862923 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.046

Product Information

• Purity: 95%