(E)-2-methyl-1-nitroguanidine

• ChemBase ID: 180137
• Molecular Formular: C2H6N4O2
• Molecular Mass: 118.09464
• Monoisotopic Mass: 118.04907545
• SMILES: [N+](=O)(N/C(=N/C)/N)[O-]
• Canonical SMILES: [O-][N+](=O)N/C(=N/C)/N
• InChI: InChI=1S/C2H6N4O2/c1-4-2(3)5-6(7)8/h1H3,(H3,3,4,5)
• InChIKey: XCXKNNGWSDYMMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-2-methyl-1-nitroguanidine
• IUPAC Traditional name: (E)-2-methyl-1-nitroguanidine
• Synonyms: 2-Methyl-1-nitroguanidine

Database IDs

• CAS Number: 4245-76-5
• PubChem SID: 164236047
• PubChem CID: 20237

CALCULATED PROPERTIES

• Acid pKa: 10.289119
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1887248
• LogD (pH = 7.4): -0.61413866
• Log P: -0.59789515
• Molar Refractivity: 27.3269 cm^3
• Polarizability: 9.477058 Å^3
• Polar Surface Area: 96.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true