1,3-bis[(4-nitrophenyl)amino]urea

• ChemBase ID: 278328
• Molecular Formular: C13H12N6O5
• Molecular Mass: 332.27158
• Monoisotopic Mass: 332.08691751
• SMILES: [N+](=O)(c1ccc(NNC(=O)NNc2ccc([N+](=O)[O-])cc2)cc1)[O-]
• Canonical SMILES: O=C(NNc1ccc(cc1)[N+](=O)[O-])NNc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H12N6O5/c20-13(16-14-9-1-5-11(6-2-9)18(21)22)17-15-10-3-7-12(8-4-10)19(23)24/h1-8,14-15H,(H2,16,17,20)
• InChIKey: CEMQVKAEUMRRQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[(4-nitrophenyl)amino]urea
• IUPAC Traditional name: 1,3-bis[(4-nitrophenyl)amino]urea
• Synonyms: 1,3-bis[(4-nitrophenyl)amino]urea

Database IDs

• MDL Number: MFCD00024592
• PubChem SID: 164334238
• PubChem CID: 4043031

CALCULATED PROPERTIES

• Acid pKa: 11.189442
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 2.7205398
• LogD (pH = 7.4): 2.7204783
• Log P: 2.7205408
• Molar Refractivity: 87.1532 cm^3
• Polarizability: 30.297314 Å^3
• Polar Surface Area: 156.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%