chempirical

Ethyl 5-nitrobenzofuran-2-carboxylate

C11H9NO5CAS 69604-00-8235.19 g/mol

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OON+OO−O
EsterNitro

Properties

Molecular formula
C11H9NO5
Molar mass
235.19 g/mol
Exact mass
235.0481 Da
Melting point
152–153 °C
logP
2.52Crippen estimate
Polar surface area
82.6 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Identifiers

CAS number
69604-00-8
SMILES
CCOC(=O)c1cc2cc([N+](=O)[O-])ccc2o1
InChIKey
ATHBGWVHAWGMAL-UHFFFAOYSA-N
InChI
InChI=1S/C11H9NO5/c1-2-16-11(13)10-6-7-5-8(12(14)15)3-4-9(7)17-10/h3-6H,2H2,1H3

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Names and synonyms

6 names
  • 2-Benzofurancarboxylic acid, 5-nitro-, ethyl ester
  • 5-Nitro-2-benzofurancarboxylic acid ethyl ester
  • Ethyl 5-nitrobenzo[d]furan-2-carboxylate
  • Ethyl 5-nitrobenzo[b]furan-2-carboxylate
  • Ethyl 5-nitro-1-benzofuran-2-carboxylate
  • Ethyl 5-nitrobenzofuran-2-formate

Work with Ethyl 5-nitrobenzofuran-2-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 5-aminobenzofuran-2-carboxylate174775-48-561 % similar 5-Nitrobenzofuran-2-carboxylic acid10242-12-359 % similar Ethyl 4-nitrobenzoate99-77-457 % similar Ethyl m-nitrobenzoate618-98-456 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-154 % similar Ethyl 3,5-dinitrobenzoate618-71-354 % similar 2-Butyl-5-nitrobenzofuran133238-87-651 % similar Ethyl o-nitrobenzoate610-34-449 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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