1-methoxy-3-(2-nitroprop-1-en-1-yl)benzene

• ChemBase ID: 85522
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: [N+](=O)(/C(=C/c1cccc(c1)OC)/C)[O-]
• Canonical SMILES: COc1cccc(c1)/C=C(/[N+](=O)[O-])\C
• InChI: InChI=1S/C10H11NO3/c1-8(11(12)13)6-9-4-3-5-10(7-9)14-2/h3-7H,1-2H3
• InChIKey: RTHJCENCGDYCIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxy-3-(2-nitroprop-1-en-1-yl)benzene; 1-methoxy-3-[(1E)-2-nitroprop-1-en-1-yl]benzene
• IUPAC Traditional name: 1-methoxy-3-(2-nitroprop-1-en-1-yl)benzene; 1-methoxy-3-[(1E)-2-nitroprop-1-en-1-yl]benzene
• Synonyms: 1-methoxy-3-(2-nitroprop-1-enyl)benzene

Database IDs

• CAS Number: 18738-95-9
• MDL Number: MFCD00052389
• PubChem SID: 162072638
• PubChem CID: 5702449

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.042016
• LogD (pH = 7.4): 2.042016
• Log P: 2.042016
• Molar Refractivity: 54.3306 cm^3
• Polarizability: 20.108027 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%