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Molecule
N1,N3-Bis(2,3-Dihydroxypropyl)-5-Nitro-1,3-Benzenedicarboxamide
CAS: 76820-34-3 · C14H19N3O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 76820-34-3
- Molecular Formula
- C14H19N3O8
- Molecular Mass
- 357.32 g/mol
Identifiers
CAS Registry Number
76820-34-3
SMILES
O=[N+]([O-])c1cc(C(O)=NCC(O)CO)cc(C(O)=NCC(O)CO)c1
InChI Key
LJEBHEAPZMNBSI-UHFFFAOYSA-N
InChI
InChI=1S/C14H19N3O8/c18-6-11(20)4-15-13(22)8-1-9(3-10(2-8)17(24)25)14(23)16-5-12(21)7-19/h1-3,11-12,18-21H,4-7H2,(H,15,22)(H,16,23)
Names and Synonyms
- N1,N3-Bis(2,3-Dihydroxypropyl)-5-Nitro-1,3-Benzenedicarboxamide Synonym
- 1,3-Benzenedicarboxamide, N1,N3-bis(2,3-dihydroxypropyl)-5-nitro- Synonym
- 1,3-Benzenedicarboxamide, N,N′-bis(2,3-dihydroxypropyl)-5-nitro- Synonym
- N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide Synonym
- 1-N,3-N-Bis(2,3-dihydroxypropyl)-5-nitrobenzene-1,3-dicarboxamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 357.32 g/mol | CAS Common Chemistry |
| 357.3190000000001 g/mol | RDKit | |
| 357.319 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC(O)CO)C=1C=C(C=C(C1)N(=O)=O)C(=O)NCC(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C14H19N3O8/c18-6-11(20)4-15-13(22)8-1-9(3-10(2-8)17(24)25)14(23)16-5-12(21)7-19/h1-3,11-12,18-21H,4-7H2,(H,15,22)(H,16,23) | CAS Common Chemistry |
| InChI Key | InChIKey=LJEBHEAPZMNBSI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-132 °C | CAS Common Chemistry |
| Name | N1,N3-Bis(2,3-dihydroxypropyl)-5-nitro-1,3-benzenedicarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 189.24 Ų | RDKit |
| 184.4 Ų | chempirical lib | |
| LogP | -1.0896 | RDKit |
| Molar Refractivity | 87.34720000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 357.117214568 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 357.32 g/mol. Edit any field — others recompute live.
