chempirical

Methyl 5-nitro-2-thiophenecarboxylate

C6H5NO4SCAS 5832-01-9187.17 g/mol

Open in Covalent MOL file
OON+OO−S
EsterNitro

Properties

Molecular formula
C6H5NO4S
Molar mass
187.17 g/mol
Exact mass
186.9939 Da
Melting point
76 °C
logP
1.44Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
2

Identifiers

CAS number
5832-01-9
SMILES
COC(=O)c1ccc([N+](=O)[O-])s1
InChIKey
ROZWUNOYMSUTKS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO4S/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3

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Names and synonyms

3 names
  • 2-Thiophenecarboxylic acid, 5-nitro-, methyl ester
  • 5-Nitro-2-(methoxycarbonyl)thiophene
  • Methyl 5-nitro-2-thienylcarboxylate

Work with Methyl 5-nitro-2-thiophenecarboxylate

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

5-Nitro-2-thiophenecarboxylic acid6317-37-956 % similar Methyl 4-nitrobenzoate619-50-153 % similar Methyl 5-nitro-2-furoate1874-23-352 % similar Methyl 2-nitrobenzoate606-27-950 % similar Methyl 3-nitro-4-methylbenzoate7356-11-849 % similar Dimethyl 4-nitrophthalate610-22-049 % similar Dimethyl 5-nitroisophthalate13290-96-549 % similar Methyl 3,5-dinitrobenzoate2702-58-149 % similar

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

Elsewhere

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