3-methyl-3-nitroso-1,1-diphenylurea

• ChemBase ID: 175423
• Molecular Formular: C14H13N3O2
• Molecular Mass: 255.27192
• Monoisotopic Mass: 255.10077667
• SMILES: N(C(=O)N(C)N=O)(c1ccccc1)c1ccccc1
• Canonical SMILES: O=NN(C(=O)N(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C14H13N3O2/c1-16(15-19)14(18)17(12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3
• InChIKey: ZUXQWYQSFLIGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-3-nitroso-1,1-diphenylurea
• IUPAC Traditional name: 3-methyl-3-nitroso-1,1-diphenylurea
• Synonyms: N-Methyl-N-nitroso-N',N'-diphenyl-urea; N-Nitroso Akardite II

Database IDs

• CAS Number: 1076199-26-2
• PubChem SID: 164231333
• PubChem CID: 29985826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2332695
• LogD (pH = 7.4): 3.2332695
• Log P: 3.2332695
• Molar Refractivity: 72.745 cm^3
• Polarizability: 26.962536 Å^3
• Polar Surface Area: 52.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Yellow Oil

Safety Information

• Storage Warning: Temperature Sensitive