1-methoxy-4-(2-nitroprop-1-en-1-yl)benzene

• ChemBase ID: 815909
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=C(C)[N+](=O)[O-])c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C=C([N+](=O)[O-])C
• InChI: InChI=1S/C10H11NO3/c1-8(11(12)13)7-9-3-5-10(14-2)6-4-9/h3-7H,1-2H3
• InChIKey: XQGFRDLMKKKSAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-4-(2-nitroprop-1-en-1-yl)benzene
• IUPAC Traditional name: 1-methoxy-4-(2-nitroprop-1-en-1-yl)benzene
• Synonyms: 1-(4-METHOXYPHENYL)-2-NITROPROPENE

Database IDs

• CAS Number: 17354-63-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.051316
• LogD (pH = 7.4): 2.051316
• Log P: 2.051316
• Molar Refractivity: 53.3264 cm^3
• Polarizability: 20.1073 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%