chempirical

Ethyl 2-chloro-5-nitrobenzoate

C9H8ClNO4CAS 16588-17-3229.62 g/mol

Open in Covalent MOL file
OON+OO−Cl
Aryl halideEsterNitro

Properties

Molecular formula
C9H8ClNO4
Molar mass
229.62 g/mol
Exact mass
229.0142 Da
logP
2.42Crippen estimate
Polar surface area
69.4 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
3

Identifiers

CAS number
16588-17-3
SMILES
CCOC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])Cl
InChIKey
JXOMCDVAPASMML-UHFFFAOYSA-N
InChI
InChI=1S/C9H8ClNO4/c1-2-15-9(12)7-5-6(11(13)14)3-4-8(7)10/h3-5H,2H2,1H3

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Work with Ethyl 2-chloro-5-nitrobenzoate

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 2-chloro-5-nitrobenzoate6307-82-070 % similar Ethyl m-nitrobenzoate618-98-463 % similar Ethyl 2,5-dichlorobenzoate35112-27-761 % similar Ethyl 4-nitrobenzoate99-77-461 % similar 2′-Chloro-5′-nitroacetophenone23082-50-060 % similar Ethyl 5-bromo-2-chlorobenzoate76008-73-659 % similar 1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-158 % similar 2-Chloro-5-nitrobenzoyl chloride25784-91-258 % similar

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

Same formula

Ethyl 4-chloro-3-nitrobenzoate16588-16-2 2,3-Dimethyl 6-chloro-2,3-pyridinedicarboxylate32383-03-2

Elsewhere

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