chempirical

2,3,5,6,8,9,11,12-Octahydro-15-nitro-1,4,7,10,13-benzopentaoxacyclopentadecin

C14H19NO7CAS 60835-69-0313.31 g/mol

Open in Covalent MOL file
ON+O−OOOOO
EtherNitro

Properties

Molecular formula
C14H19NO7
Molar mass
313.31 g/mol
Exact mass
313.1162 Da
Melting point
94–96 °C
logP
1.42Crippen estimate
Polar surface area
89.3 Ų
H-bond donors / acceptors
0 / 7
Rotatable bonds
1

Identifiers

CAS number
60835-69-0
SMILES
O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOCCO2
InChIKey
XIWRBQVYCZCEPG-UHFFFAOYSA-N
InChI
InChI=1S/C14H19NO7/c16-15(17)12-1-2-13-14(11-12)22-10-8-20-6-4-18-3-5-19-7-9-21-13/h1-2,11H,3-10H2

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

Names and synonyms

6 names
  • 1,4,7,10,13-Benzopentaoxacyclopentadecin, 2,3,5,6,8,9,11,12-octahydro-15-nitro-
  • 4-Nitrobenzo-15-crown-5
  • NSC 175879
  • 15-Nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine
  • 17-Nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
  • 2-Nitro-6,7,9,10,12,13,15,16-octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecene

Work with 2,3,5,6,8,9,11,12-Octahydro-15-nitro-1,4,7,10,13-benzopentaoxacyclopentadecin

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-Dihydro-6-nitro-1,4-benzodioxin16498-20-790 % similar 6-Nitro-1,3-benzodioxole2620-44-273 % similar 2-(3-Chloropropoxy)-1-methoxy-4-nitrobenzene92878-95-057 % similar 1,2-Dimethoxy-4-nitrobenzene709-09-154 % similar Hc yellow 459820-43-850 % similar 2-Bromo-1-methoxy-4-nitrobenzene5197-28-449 % similar 1-Bromo-2-methoxy-4-nitrobenzene77337-82-749 % similar O-(2,4-Dinitrophenyl)hydroxylamine17508-17-749 % similar

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

Elsewhere

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