alpha-Nitro-5-bromo-2-furanacrylic acid, methyl ester

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Basic information

CAS: 68162-38-9
Standard SMILES: COC(=O)C(=Cc1ccc(Br)o1)[N+](=O)[O-]
InChIKey: XBKOCRRKOPWCAY-UHFFFAOYSA-N
Molecular formula: C8H6BrNO5
Average molar mass: 276.04 g/mol
Monoisotopic mass: 274.94293

Names & identifiers

Preferred name: alpha-Nitro-5-bromo-2-furanacrylic acid, methyl ester
IUPAC: methyl 3-(5-bromofuran-2-yl)-2-nitroprop-2-enoate

Names & synonyms

CCRIS 565468162-38-9alpha-Nitro-5-bromo-2-furanacrylic acid, methyl ester3-(5-Bromo-2-furyl)-2-nitropropenoic acid, methyl esterRefChem:318480DTXSID40879297methyl 3-(5-bromo-2-furyl)-2-nitroacrylate1-(5-Br-2-furyl)-2-NO2-2-COOMe ethyleneMETHYL (2Z)-3-(5-BROMOFURAN-2-YL)-2-NITROPROP-2-ENOATE

Database identifiers

CAS: 68162-38-9
PubChem CID: 93382

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 85.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 15
Formal charge: 0
Complexity: 298

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Compound notes

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