chempirical

Ethyl 6-chloro-5-nitronicotinate

C8H7ClN2O4CAS 171876-22-5230.60 g/mol

Open in Covalent MOL file
OONClN+OO−
Aryl halideEsterNitro

Properties

Molecular formula
C8H7ClN2O4
Molar mass
230.60 g/mol
Exact mass
230.0094 Da
logP
1.82Crippen estimate
Polar surface area
82.3 Ų
H-bond donors / acceptors
0 / 5
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
171876-22-5
SMILES
CCOC(=O)C1=CC(=C(N=C1)Cl)[N+](=O)[O-]
InChIKey
RJGYARAKIVLQAQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7ClN2O4/c1-2-15-8(12)5-3-6(11(13)14)7(9)10-4-5/h3-4H,2H2,1H3

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Names and synonyms

1 names
  • Ethyl 6-chloro-5-nitro-3-pyridinecarboxylate

Work with Ethyl 6-chloro-5-nitronicotinate

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

Methyl 6-chloro-5-nitro-3-pyridinecarboxylate59237-53-572 % similar Ethyl 4-chloro-3-nitrobenzoate16588-16-265 % similar 2-Chloro-3-nitro-5-pyridinecarboxylic acid7477-10-358 % similar 4-Hydroxy-3-nitrobenzoic acid ethyl ester19013-10-657 % similar Ethyl 4-fluoro-3-nitrobenzoate367-80-657 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-155 % similar Ethyl 3,5-dinitrobenzoate618-71-355 % similar Ethyl m-nitrobenzoate618-98-454 % similar

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

Elsewhere

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