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

Hazards

Warning
Irritant (GHS07)

Aggregated from 46 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

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

Weigh it out

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

4'-Nitrobenzo-18-crown 6-Ether53408-96-1100 % 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

Same formula

(2Z)-2-[(4S,6R)-4-Hydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile67765-58-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook