[(E)-1-methoxy-2-nitroethenyl](methyl)amine

• ChemBase ID: 74161
• Molecular Formular: C4H8N2O3
• Molecular Mass: 132.11792
• Monoisotopic Mass: 132.05349213
• SMILES: N(/C(=C\[N+](=O)[O-])/OC)C
• Canonical SMILES: CN/C(=C\[N+](=O)[O-])/OC
• InChI: InChI=1S/C4H8N2O3/c1-5-4(9-2)3-6(7)8/h3,5H,1-2H3
• InChIKey: ISROKTUWQRVBQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(E)-1-methoxy-2-nitroethenyl](methyl)amine; (1-methoxy-2-nitroethenyl)(methyl)amine
• IUPAC Traditional name: [(E)-1-methoxy-2-nitroethenyl](methyl)amine; (1-methoxy-2-nitroethenyl)(methyl)amine
• Synonyms: 1-Methoxy-N-methyl-2-nitroethenamine; 1-Methoxy-1-methylamino-2-nitroethylene

Database IDs

• CAS Number: 110763-36-5
• MDL Number: MFCD01313163; MFCD01319167
• PubChem SID: 162039080
• PubChem CID: 5914877

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.12939408
• LogD (pH = 7.4): 0.12940487
• Log P: 0.129405
• Molar Refractivity: 39.7151 cm^3
• Polarizability: 11.727673 Å^3
• Polar Surface Area: 64.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%