1,3-dimethoxy-5-(2-nitroethenyl)benzene

• ChemBase ID: 85526
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: [N+](=O)(/C=C/c1cc(cc(c1)OC)OC)[O-]
• Canonical SMILES: COc1cc(/C=C/[N+](=O)[O-])cc(c1)OC
• InChI: InChI=1S/C10H11NO4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3
• InChIKey: LIROLLNTVLAPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-5-(2-nitroethenyl)benzene
• IUPAC Traditional name: 1,3-dimethoxy-5-(2-nitroethenyl)benzene
• Synonyms: 1,3-dimethoxy-5-(2-nitrovinyl)benzene

Database IDs

• CAS Number: 56723-84-3
• MDL Number: MFCD00031526
• PubChem SID: 162072642
• PubChem CID: 5375913

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8120055
• LogD (pH = 7.4): 1.8120055
• Log P: 1.8120055
• Molar Refractivity: 54.9747 cm^3
• Polarizability: 20.815283 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true