chempirical

Ethyl 4-nitro-1H-imidazole-2-carboxylate

C6H7N3O4CAS 865998-46-5185.14 g/mol

Open in Covalent MOL file
OONHNN+OO−
EsterNitro

Properties

Molecular formula
C6H7N3O4
Molar mass
185.14 g/mol
Exact mass
185.0437 Da
logP
0.49Crippen estimate
Polar surface area
98.1 Ų
H-bond donors / acceptors
1 / 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
865998-46-5
SMILES
CCOC(=O)C1=NC=C(N1)[N+](=O)[O-]
InChIKey
YSVPLWXCZZORIO-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3O4/c1-2-13-6(10)5-7-3-4(8-5)9(11)12/h3H,2H2,1H3,(H,7,8)

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Names and synonyms

1 names
  • Ethyl 5-nitro-1H-imidazole-2-carboxylate

Work with Ethyl 4-nitro-1H-imidazole-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

1,3-Diethyl 5-nitro-1,3-benzenedicarboxylate10560-13-150 % similar Ethyl 6-chloro-5-nitronicotinate171876-22-550 % similar Ethyl 3,5-dinitrobenzoate618-71-350 % similar Ethyl 4-nitrobenzoate99-77-450 % similar Ethyl 4-Nitropyrrole-2-carboxylate5930-92-749 % similar Ethyl o-nitrobenzoate610-34-448 % similar Ethyl 1H-imidazole-2-carboxylate33543-78-147 % similar 2-Methyl-5-nitroimidazole696-23-147 % similar

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

Elsewhere

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