1,3-dimethoxy-5-(2-nitroprop-1-en-1-yl)benzene

• ChemBase ID: 85527
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: [N+](=O)(/C(=C/c1cc(cc(c1)OC)OC)/C)[O-]
• Canonical SMILES: COc1cc(/C=C(/[N+](=O)[O-])\C)cc(c1)OC
• InChI: InChI=1S/C11H13NO4/c1-8(12(13)14)4-9-5-10(15-2)7-11(6-9)16-3/h4-7H,1-3H3
• InChIKey: COWWUDOIMZXGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethoxy-5-(2-nitroprop-1-en-1-yl)benzene
• IUPAC Traditional name: 1,3-dimethoxy-5-(2-nitroprop-1-en-1-yl)benzene
• Synonyms: 1,3-dimethoxy-5-(2-nitroprop-1-enyl)benzene

Database IDs

• CAS Number: 18917-76-5
• MDL Number: MFCD00052911
• PubChem SID: 162072643
• PubChem CID: 5467733

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: 22.64664 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true