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Molecule
Picramic Acid
CAS: 96-91-3 · C6H5N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 96-91-3
- Molecular Formula
- C6H5N3O5
- Molecular Mass
- 199.12 g/mol
Identifiers
CAS Registry Number
96-91-3
SMILES
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O
InChI Key
QXYMVUZOGFVPGH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O5/c7-4-1-3(8(11)12)2-5(6(4)10)9(13)14/h1-2,10H,7H2
Names and Synonyms
- Picramic Acid Common Name
- 1-Hydroxy-2-amino-4,6-dinitrobenzene Synonym
- NSC 36939 Synonym
- Phenol, 2-amino-4,6-dinitro- Synonym
- 2-Amino-4,6-dinitrophenol Synonym
- C.I. Oxidation Base 21 Synonym
- 4,6-Dinitro-2-aminophenol Synonym
- Fourrine 4R Synonym
- Fourrine 93 Synonym
- Furro 4R Synonym
- Picramic acid Synonym
- Zoba 4R Synonym
- 2,4-Dinitro-6-aminophenol Synonym
- 6-Amino-2,4-dinitrophenol Synonym
- 1-Amino-2-hydroxy-3,5-dinitrobenzene Synonym
- 1-Amino-3,5-dinitro-2-hydroxybenzene Synonym
- NSC 4861 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.12 g/mol | CAS Common Chemistry |
| 199.12199999999999 g/mol | RDKit | |
| 199.122 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Picramic_acid | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC(N)=C(O)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O5/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=QXYMVUZOGFVPGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 169 °C | CAS Common Chemistry |
| Name | Picramic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.7908 | RDKit |
| Molar Refractivity | 45.828 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 199.02292026 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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 = 199.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O5.
