chempirical

Methyl 4-(3-chloropropoxy)-5-methoxy-2-nitrobenzoate

C12H14ClNO6CAS 214470-57-2303.69 g/mol

Open in Covalent MOL file
OOON+OO−OCl
Alkyl halideEsterEtherNitro

Properties

Molecular formula
C12H14ClNO6
Molar mass
303.69 g/mol
Exact mass
303.0510 Da
logP
2.40Crippen estimate
Polar surface area
87.9 Ų
H-bond donors / acceptors
0 / 6
Rotatable bonds
7

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
214470-57-2
SMILES
COC1=C(C=C(C(=C1)C(=O)OC)[N+](=O)[O-])OCCCCl
InChIKey
UMBVDMOFTQTPPF-UHFFFAOYSA-N
InChI
InChI=1S/C12H14ClNO6/c1-18-10-6-8(12(15)19-2)9(14(16)17)7-11(10)20-5-3-4-13/h6-7H,3-5H2,1-2H3

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Work with Methyl 4-(3-chloropropoxy)-5-methoxy-2-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 3,4-dimethoxy-6-nitrobenzoate26791-93-572 % similar 2-(3-Chloropropoxy)-1-methoxy-4-nitrobenzene92878-95-056 % similar Ethyl 4,5-bis(2-methoxyethoxy)-2-nitrobenzoate179688-26-753 % similar 1-(4,5-Dimethoxy-2-nitrophenyl)ethanone4101-32-051 % similar Methyl 4-chloro-3-methoxy-5-nitrobenzenecarboxylate63603-09-851 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-650 % similar Dimethyl nitroterephthalate5292-45-550 % similar Methyl 2-methoxy-5-nitrobenzoate34841-11-748 % similar

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

Elsewhere

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