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Molecule
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
Identifiers
CAS Registry Number
1222-98-6
SMILES
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI Key
WDZGGAFMGIOIQS-UHFFFAOYSA-N
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
Names and Synonyms
- 4-Nitrochalcone Systematic Name
- 2-Propen-1-one, 3-(4-nitrophenyl)-1-phenyl- Synonym
- Chalcone, 4-nitro- Synonym
- 3-(4-Nitrophenyl)-1-phenyl-2-propen-1-one Synonym
- 4-Nitrochalcone Synonym
- 1-(4-Nitrophenyl)-3-oxo-3-phenylpropene Synonym
- p-Nitrobenzylideneacetophenone Synonym
- p-Nitrostyryl phenyl ketone Synonym
- 3-(p-Nitrophenyl)-1-phenyl-2-propen-1-one Synonym
- 4-Nitrostyryl phenyl ketone Synonym
- NSC 3383 Synonym
- NSC 636936 Synonym
- p-Nitrochalcone Synonym
- 1-Phenyl-3-(4-nitrophenyl)-2-propenone Synonym
- 1-Phenyl-3-(4-nitrophenyl)-2-propen-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 253.26 g/mol | CAS Common Chemistry |
| 253.25700000000003 g/mol | RDKit | |
| 253.257 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 |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 3.4909000000000017 | RDKit |
| 3.4909 | RDKit | |
| Molar Refractivity | 72.90290000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.073893212 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 253.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H11NO3.
