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Molecule
Sodium Picramate
CAS: 831-52-7 · C6H5N3NaO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 831-52-7
- Molecular Formula
- C6H5N3NaO5
- Molecular Mass
- 222.11 g/mol
Identifiers
CAS Registry Number
831-52-7
SMILES
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O.[Na]
InChI Key
OIJIRTIOAFLALM-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2;
Names and Synonyms
- Sodium Picramate Synonym
- Phenol, 2-amino-4,6-dinitro-, sodium salt (1:1) Synonym
- Phenol, 2-amino-4,6-dinitro-, monosodium salt Synonym
- Sodium, (2-amino-4,6-dinitrophenoxy)- Synonym
- Picramic acid, sodium deriv. Synonym
- Sodium picramate Synonym
- Sodium 6-amino-2,4-dinitrophenolate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.11 g/mol | CAS Common Chemistry |
| 222.112 g/mol | RDKit | |
| 223.12 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O5.Na/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14;/h1-2,10H,7H2; | CAS Common Chemistry |
| InChI Key | InChIKey=OIJIRTIOAFLALM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium picramate | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 132.53 Ų | RDKit |
| 122.85 Ų | chempirical lib | |
| LogP | 0.41 | RDKit |
| Molar Refractivity | 51.582 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 222.01268954 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 222.11 g/mol. Edit any field — others recompute live.
