methyl (2E)-3-[(E)-4-nitrobenzoyloxy]prop-2-enoate

• ChemBase ID: 41420
• Molecular Formular: C11H9NO6
• Molecular Mass: 251.19226
• Monoisotopic Mass: 251.04298701
• SMILES: c1c(ccc(c1)C(=O)O/C=C/C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)/C=C/OC(=O)c1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C11H9NO6/c1-17-10(13)6-7-18-11(14)8-2-4-9(5-3-8)12(15)16/h2-7H,1H3/b7-6+
• InChIKey: LQMGFOZCJPSYBM-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-[(E)-4-nitrobenzoyloxy]prop-2-enoate
• IUPAC Traditional name: methyl (2E)-3-[(E)-4-nitrobenzoyloxy]prop-2-enoate
• Synonyms: 3-Methoxy-3-oxo-1-propenyl 4-nitrobenzenecarboxylate

Database IDs

• MDL Number: MFCD03001264
• PubChem SID: 162046183
• PubChem CID: 5706833

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.226747
• LogD (pH = 7.4): 2.226747
• Log P: 2.226747
• Molar Refractivity: 61.1849 cm^3
• Polarizability: 22.813992 Å^3
• Polar Surface Area: 98.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154 °C; 152-154°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%