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Molecule
2,3,5,6,8,9,11,12-Octahydro-15-Nitro-1,4,7,10,13-Benzopentaoxacyclopentadecin
CAS: 60835-69-0 · C14H19NO7
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60835-69-0
- Molecular Formula
- C14H19NO7
- Molecular Mass
- 313.31 g/mol
Identifiers
CAS Registry Number
60835-69-0
SMILES
O=[N+]([O-])c1ccc2c(c1)OCCOCCOCCOCCO2
InChI Key
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
Names and Synonyms
- 2,3,5,6,8,9,11,12-Octahydro-15-Nitro-1,4,7,10,13-Benzopentaoxacyclopentadecin Systematic Name
- 1,4,7,10,13-Benzopentaoxacyclopentadecin, 2,3,5,6,8,9,11,12-octahydro-15-nitro- Synonym
- 2,3,5,6,8,9,11,12-Octahydro-15-nitro-1,4,7,10,13-benzopentaoxacyclopentadecin Synonym
- 4-Nitrobenzo-15-crown-5 Synonym
- NSC 175879 Synonym
- 15-Nitro-2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecine Synonym
- 17-Nitro-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene Synonym
- 2-Nitro-6,7,9,10,12,13,15,16-octahydro-5,8,11,14,17-pentaoxa-benzocyclopentadecene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 313.31 g/mol | CAS Common Chemistry |
| 313.306 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C2OCCOCCOCCOCCOC2=C1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=XIWRBQVYCZCEPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94-96 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,3,5,6,8,9,11,12-Octahydro-15-nitro-1,4,7,10,13-benzopentaoxacyclopentadecin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.29000000000002 Ų | RDKit |
| 89.29 Ų | RDKit | |
| 84.45 Ų | chempirical lib | |
| LogP | 1.4157999999999997 | RDKit |
| 1.4158 | RDKit | |
| 1.52 | chempirical lib | |
| Molar Refractivity | 76.54340000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 313.11615194800004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 313.31 g/mol. Edit any field — others recompute live.
