1-(4-nitrophenyl)-3-(prop-2-en-1-yl)urea

• ChemBase ID: 254004
• Molecular Formular: C10H11N3O3
• Molecular Mass: 221.21264
• Monoisotopic Mass: 221.08004123
• SMILES: [N+](=O)(c1ccc(NC(=O)NCC=C)cc1)[O-]
• Canonical SMILES: C=CCNC(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C10H11N3O3/c1-2-7-11-10(14)12-8-3-5-9(6-4-8)13(15)16/h2-6H,1,7H2,(H2,11,12,14)
• InChIKey: GRHHTPVRSZOONH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)-3-(prop-2-en-1-yl)urea
• IUPAC Traditional name: 1-(4-nitrophenyl)-3-(prop-2-en-1-yl)urea
• Synonyms: N-allyl-N'-(4-nitrophenyl)urea

Database IDs

• MDL Number: MFCD00024607
• PubChem SID: 164309914
• PubChem CID: 3329727

CALCULATED PROPERTIES

• Acid pKa: 12.757087
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7723207
• LogD (pH = 7.4): 1.772319
• Log P: 1.7723207
• Molar Refractivity: 60.9818 cm^3
• Polarizability: 21.693953 Å^3
• Polar Surface Area: 86.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.266

Product Information

• Purity: 95%