1-methyl-2-nitro-1-nitrosoguanidine

• ChemBase ID: 128385
• Molecular Formular: C2H5N5O3
• Molecular Mass: 147.0928
• Monoisotopic Mass: 147.03923905
• SMILES: CN(/C(=N/[N+](=O)[O-])/N)N=O
• Canonical SMILES: O=NN(/C(=N/[N+](=O)[O-])/N)C
• InChI: InChI=1S/C2H5N5O3/c1-6(5-8)2(3)4-7(9)10/h1H3,(H2,3,4)
• InChIKey: VZUNGTLZRAYYDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-nitro-1-nitrosoguanidine
• IUPAC Traditional name: methylnitronitrosoguanidine
• Synonyms: N-Methyl-N-nitroso-N′-nitroguanidine; N-Methlyl-N′-nitro-N-nitrosoguanidine; Methylnitronitrosoguanidine

Database IDs

• CAS Number: 70-25-7
• PubChem SID: 162222692
• PubChem CID: 9562060
• KEGG ID: C14592
• Wikipedia Title: Methylnitronitrosoguanidine

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.43984023
• LogD (pH = 7.4): -0.43984017
• Log P: -0.43984017
• Molar Refractivity: 32.484 cm^3
• Polarizability: 10.810854 Å^3
• Polar Surface Area: 116.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: reacts violently, slowly hydrolysed in water
• Apperance: Yellow crystals
• Melting Point: 118 °C (dec.)