(E)-{amino[(2-methyl-5-nitrophenyl)amino]methylidene}amino nitrate

• ChemBase ID: 293822
• Molecular Formular: C8H9N5O5
• Molecular Mass: 255.18756
• Monoisotopic Mass: 255.06036841
• SMILES: Cc1c(N/C(=N/O[N+](=O)[O-])/N)cc(cc1)[N+](=O)[O-]
• Canonical SMILES: N/C(=N\O[N+](=O)[O-])/Nc1cc(ccc1C)[N+](=O)[O-]
• InChI: InChI=1S/C8H9N5O5/c1-5-2-3-6(12(14)15)4-7(5)10-8(9)11-18-13(16)17/h2-4H,1H3,(H3,9,10,11)
• InChIKey: NKEKFGDSLGKSTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-{amino[(2-methyl-5-nitrophenyl)amino]methylidene}amino nitrate
• IUPAC Traditional name: (E)-{amino[(2-methyl-5-nitrophenyl)amino]methylidene}amino nitrate
• Synonyms: 1-(2-Methyl-5-nitrophenyl)guanidine nitrate

Database IDs

• CAS Number: 152460-08-7
• MDL Number: MFCD09842424
• PubChem SID: 180679353
• PubChem CID: 71463848

CALCULATED PROPERTIES

• Acid pKa: 18.484142
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 1.7963841
• LogD (pH = 7.4): 1.7977277
• Log P: 1.7977449
• Molar Refractivity: 60.593 cm^3
• Polarizability: 21.69762 Å^3
• Polar Surface Area: 145.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%