(E)-(ethyl N-(2-methyl-3-nitrophenyl)carboximidate)

• ChemBase ID: 168674
• Molecular Formular: C10H12N2O3
• Molecular Mass: 208.21388
• Monoisotopic Mass: 208.08479225
• SMILES: c1ccc(c(c1[N+](=O)[O-])C)/N=C/OCC
• Canonical SMILES: [O-][N+](=O)c1cccc(c1C)/N=C/OCC
• InChI: InChI=1S/C10H12N2O3/c1-3-15-7-11-9-5-4-6-10(8(9)2)12(13)14/h4-7H,3H2,1-2H3/b11-7+
• InChIKey: NONIOTXCYPEXMP-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-(ethyl N-(2-methyl-3-nitrophenyl)carboximidate)
• IUPAC Traditional name: (E)-(ethyl N-(2-methyl-3-nitrophenyl)carboximidate)
• Synonyms: N-(2-Methyl-3-nitrophenyl)methanimidic Acid Ethyl Ester; Ethyl-N-(2-methyl-3-nitrophenyl)formimidate

Database IDs

• CAS Number: 115118-93-9
• PubChem SID: 162262806
• PubChem CID: 10910736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.812744
• LogD (pH = 7.4): 2.8127549
• Log P: 2.812755
• Molar Refractivity: 59.0513 cm^3
• Polarizability: 20.907904 Å^3
• Polar Surface Area: 67.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol
• Apperance: Light Green Crystalline Solid