2-[(4-nitrophenyl)amino]-3-[(4-nitrophenyl)imino]-1,1-dioxoguanidine

• ChemBase ID: 81952
• Molecular Formular: C13H9N7O6
• Molecular Mass: 359.25386
• Monoisotopic Mass: 359.06143104
• SMILES: [N+](=O)(/C(=N\Nc1ccc(cc1)[N+](=O)[O-])/N=N/c1ccc(cc1)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)/C(=N\Nc1ccc(cc1)[N+](=O)[O-])/N=N/c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H9N7O6/c21-18(22)11-5-1-9(2-6-11)14-16-13(20(25)26)17-15-10-3-7-12(8-4-10)19(23)24/h1-8,14H
• InChIKey: UJQSNHGUOUEVPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-nitrophenyl)amino]-3-[(4-nitrophenyl)imino]-1,1-dioxoguanidine
• IUPAC Traditional name: 2-[(4-nitrophenyl)amino]-3-[(4-nitrophenyl)imino]-1,1-dioxoguanidine
• Synonyms: nitro[2-(4-nitrophenyl)diaz-1-enyl]methanone (4-nitrophenyl)hydrazone

Database IDs

• MDL Number: MFCD00276768
• PubChem SID: 162069071
• PubChem CID: 5925298

CALCULATED PROPERTIES

• Acid pKa: 5.083317
• H Acceptors: 10
• H Donor: 1
• LogD (pH = 5.5): 4.3434324
• LogD (pH = 7.4): 3.2396626
• Log P: 4.880888
• Molar Refractivity: 91.1091 cm^3
• Polarizability: 31.232967 Å^3
• Polar Surface Area: 186.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true