(E)-1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine

• ChemBase ID: 293771
• Molecular Formular: C7H14N4O3
• Molecular Mass: 202.21106
• Monoisotopic Mass: 202.10659033
• SMILES: O=[N+](/N=C(/NCC1COCC1)\NC)[O-]
• Canonical SMILES: CN/C(=N\[N+](=O)[O-])/NCC1COCC1
• InChI: InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
• InChIKey: YKBZOVFACRVRJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-1-methyl-2-nitro-3-(oxolan-3-ylmethyl)guanidine
• IUPAC Traditional name: (E)-dinotefuran
• Synonyms: 1-Methyl-2-nitro-3-((tetrahydrofuran-3-yl)methyl)guanidine

Database IDs

• CAS Number: 165252-70-0
• PubChem SID: 180679302
• PubChem CID: 197701

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.8689511
• LogD (pH = 7.4): -0.8689511
• Log P: -0.8689511
• Molar Refractivity: 49.491 cm^3
• Polarizability: 18.650133 Å^3
• Polar Surface Area: 88.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%