2-methoxy-4-[(E)-2-nitroethenyl]-1-propoxybenzene

• ChemBase ID: 53571
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: [N+](=O)(/C=C/c1cc(c(cc1)OCCC)OC)[O-]
• Canonical SMILES: CCCOc1ccc(cc1OC)/C=C/[N+](=O)[O-]
• InChI: InChI=1S/C12H15NO4/c1-3-8-17-11-5-4-10(6-7-13(14)15)9-12(11)16-2/h4-7,9H,3,8H2,1-2H3/b7-6+
• InChIKey: QWOHBYDMJLFLNY-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-[(E)-2-nitroethenyl]-1-propoxybenzene
• IUPAC Traditional name: 2-methoxy-4-[(E)-2-nitroethenyl]-1-propoxybenzene
• Synonyms: 2-Methoxy-4-(2-nitrovinyl)-1-propoxybenzene

Database IDs

• MDL Number: MFCD06650803
• PubChem SID: 162058334
• PubChem CID: 16440017

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.691336
• LogD (pH = 7.4): 2.691336
• Log P: 2.691336
• Molar Refractivity: 64.2473 cm^3
• Polarizability: 24.481024 Å^3
• Polar Surface Area: 64.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false