1,4-dimethoxy-2-(2-nitroprop-1-en-1-yl)benzene

• ChemBase ID: 85509
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: [N+](=O)(/C(=C/c1c(ccc(c1)OC)OC)/C)[O-]
• Canonical SMILES: COc1ccc(cc1/C=C(/[N+](=O)[O-])\C)OC
• InChI: InChI=1S/C11H13NO4/c1-8(12(13)14)6-9-7-10(15-2)4-5-11(9)16-3/h4-7H,1-3H3
• InChIKey: MQFREHNTGKNSRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethoxy-2-(2-nitroprop-1-en-1-yl)benzene
• IUPAC Traditional name: 1,4-dimethoxy-2-(2-nitroprop-1-en-1-yl)benzene
• Synonyms: 1,4-dimethoxy-2-(2-nitroprop-1-enyl)benzene

Database IDs

• MDL Number: MFCD00136144
• PubChem SID: 162072625
• PubChem CID: 5376407

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8843448
• LogD (pH = 7.4): 1.8843448
• Log P: 1.8843448
• Molar Refractivity: 60.7938 cm^3
• Polarizability: 22.647243 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true