[2-(4-nitrophenoxy)acetyl]urea

• ChemBase ID: 253109
• Molecular Formular: C9H9N3O5
• Molecular Mass: 239.18486
• Monoisotopic Mass: 239.0542204
• SMILES: [N+](=O)(c1ccc(OCC(=O)NC(=O)N)cc1)[O-]
• Canonical SMILES: O=C(NC(=O)N)COc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C9H9N3O5/c10-9(14)11-8(13)5-17-7-3-1-6(2-4-7)12(15)16/h1-4H,5H2,(H3,10,11,13,14)
• InChIKey: FUPVGBDNZQTZRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-nitrophenoxy)acetyl]urea
• IUPAC Traditional name: 2-(4-nitrophenoxy)acetylurea
• Synonyms: N-(aminocarbonyl)-2-(4-nitrophenoxy)acetamide

Database IDs

• MDL Number: MFCD04671556
• PubChem SID: 164309019
• PubChem CID: 2681631

CALCULATED PROPERTIES

• Acid pKa: 11.508518
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.08166178
• LogD (pH = 7.4): 0.08162886
• Log P: 0.08166221
• Molar Refractivity: 55.9953 cm^3
• Polarizability: 21.025837 Å^3
• Polar Surface Area: 127.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.653

Product Information

• Purity: 95%