Back to Search
Picrolonic Acid
CAS: 550-74-3 | C10H8N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
550-74-3
Molecular Formula:
C10H8N4O5
Molecular Mass:
264.20 g/mol
Names and Synonyms:
Picrolonic Acid
3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)-
Picrolonic acid
2,4-Dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)-3H-pyrazol-3-one
NSC 5049
3-Methyl-4-nitro-1-(4-nitrophenyl)-1H-pyrazol-5(4H)-one
Identifiers:
SMILES:
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-]
InChI:
InChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3
Key Properties
Melting Point
116 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.20 g/mol | CAS Common Chemistry |
| 264.197 g/mol | RDKit | |
| 264.04946935600003 g/mol | RDKit | |
| Canonical SMILES | O=C1N(N=C(C)C1N(=O)=O)C2=CC=C(C=C2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N4O5/c1-6-9(14(18)19)10(15)12(11-6)7-2-4-8(5-3-7)13(16)17/h2-5,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVFUUSPKWADLNJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 116 °C | CAS Common Chemistry |
| Name | Picrolonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 118.95000000000002 Ų | RDKit |
| LogP | 0.9625999999999999 | RDKit |
| Molar Refractivity | 64.47380000000001 | RDKit |
