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4-Nitrochalcone
CAS: 1222-98-6 | C15H11NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1222-98-6
Molecular Formula:
C15H11NO3
Molecular Mass:
253.26 g/mol
Names and Synonyms:
4-Nitrochalcone
2-Propen-1-one, 3-(4-nitrophenyl)-1-phenyl-
Chalcone, 4-nitro-
3-(4-Nitrophenyl)-1-phenyl-2-propen-1-one
4-Nitrochalcone
1-(4-Nitrophenyl)-3-oxo-3-phenylpropene
p-Nitrobenzylideneacetophenone
p-Nitrostyryl phenyl ketone
3-(p-Nitrophenyl)-1-phenyl-2-propen-1-one
4-Nitrostyryl phenyl ketone
NSC 3383
NSC 636936
p-Nitrochalcone
1-Phenyl-3-(4-nitrophenyl)-2-propenone
1-Phenyl-3-(4-nitrophenyl)-2-propen-1-one
Identifiers:
SMILES:
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:
InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H
Key Properties
Melting Point
164.5 °C @ Solvent: Ethanol
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 | 253.26 g/mol | CAS Common Chemistry |
| 253.25700000000003 g/mol | RDKit | |
| 253.073893212 g/mol | RDKit | |
| Canonical SMILES | O=C(C=CC1=CC=C(C=C1)N(=O)=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H11NO3/c17-15(13-4-2-1-3-5-13)11-8-12-6-9-14(10-7-12)16(18)19/h1-11H | CAS Common Chemistry |
| InChI Key | InChIKey=WDZGGAFMGIOIQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164.5 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Nitrochalcone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| LogP | 3.4909000000000017 | RDKit |
| Molar Refractivity | 72.90290000000003 | RDKit |
