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Molecule
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
Identifiers
CAS Registry Number
550-74-3
SMILES
CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1[N+](=O)[O-]
InChI Key
OVFUUSPKWADLNJ-UHFFFAOYSA-N
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
Names and Synonyms
- Picrolonic Acid Common Name
- 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)- Synonym
- Picrolonic acid Synonym
- 2,4-Dihydro-5-methyl-4-nitro-2-(4-nitrophenyl)-3H-pyrazol-3-one Synonym
- NSC 5049 Synonym
- 3-Methyl-4-nitro-1-(4-nitrophenyl)-1H-pyrazol-5(4H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.20 g/mol | CAS Common Chemistry |
| 264.197 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 |
| 118.95 Ų | RDKit | |
| 109.04 Ų | chempirical lib | |
| LogP | 0.9625999999999999 | RDKit |
| 0.9626 | RDKit | |
| Molar Refractivity | 64.47380000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 264.04946935600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 264.20 g/mol. Edit any field — others recompute live.
