4'-Nitrobenzo-18-crown 6-Ether

C₁₆H₂₃NO₈CAS 53408-96-1357.36 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₆H₂₃NO₈
Molar mass: 357.36 g/mol
Exact mass: 357.1424 Da
logP: 1.43Crippen estimate
Polar surface area: 98.5 Å²
H-bond donors / acceptors: 0 / 8
Rotatable bonds: 1

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

53408-96-1

SMILES

C1COCCOCCOC2=C(C=CC(=C2)[N+](=O)[O-])OCCOCCO1

InChIKey

LQXOKBZWNFJJGI-UHFFFAOYSA-N

InChI

InChI=1S/C16H23NO8/c18-17(19)14-1-2-15-16(13-14)25-12-10-23-8-6-21-4-3-20-5-7-22-9-11-24-15/h1-2,13H,3-12H2

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

4-Nitrobenzo-18-crown-6

Work with 4'-Nitrobenzo-18-crown 6-Ether

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

2,3,5,6,8,9,11,12-Octahydro-15-nitro-1,4,7,10,13-benzopentaoxacyclopentadecin60835-69-0100 % similar 2,3-Dihydro-6-nitro-1,4-benzodioxin16498-20-790 % similar 6-Nitro-1,3-benzodioxole2620-44-273 % similar 5-Nitro-2,3-dihydro-1-benzofuran17403-47-362 % similar 2-(3-Chloropropoxy)-1-methoxy-4-nitrobenzene92878-95-057 % similar 2-Bromo-5-nitroethoxybenzene423165-33-756 % similar 6-Nitrochroman-4-one68043-53-855 % similar 1,2-Dimethoxy-4-nitrobenzene709-09-154 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook