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Molecule
2-Propanone, 2-(2,4-Dinitrophenyl)Hydrazone
CAS: 1567-89-1 · C9H10N4O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1567-89-1
- Molecular Formula
- C9H10N4O4
- Molecular Mass
- 238.20 g/mol
Identifiers
CAS Registry Number
1567-89-1
SMILES
CC(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI Key
YGIXYAIGWMAGIB-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N4O4/c1-6(2)10-11-8-4-3-7(12(14)15)5-9(8)13(16)17/h3-5,11H,1-2H3
Names and Synonyms
- 2-Propanone, 2-(2,4-Dinitrophenyl)Hydrazone Synonym
- 2-Propanone, 2-(2,4-dinitrophenyl)hydrazone Synonym
- Acetone, (2,4-dinitrophenyl)hydrazone Synonym
- 2-Propanone, (2,4-dinitrophenyl)hydrazone Synonym
- NSC 131450 Synonym
- NSC 6120 Synonym
- 1-(2,4-Dinitrophenyl)-2-(propan-2-ylidene)hydrazine Synonym
- 2,4-Dinitro-N-(propan-2-ylideneamino)aniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.20 g/mol | CAS Common Chemistry |
| 238.20299999999995 g/mol | RDKit | |
| 238.203 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(NN=C(C)C)C(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N4O4/c1-6(2)10-11-8-4-3-7(12(14)15)5-9(8)13(16)17/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGIXYAIGWMAGIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C | CAS Common Chemistry |
| Name | 2-Propanone, 2-(2,4-dinitrophenyl)hydrazone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.67000000000002 Ų | RDKit |
| 110.67 Ų | RDKit | |
| 100.99 Ų | chempirical lib | |
| LogP | 2.3106999999999998 | RDKit |
| 2.3107 | RDKit | |
| Molar Refractivity | 62.15650000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 238.0702048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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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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 = 238.20 g/mol. Edit any field — others recompute live.
