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N-(2-Benzoyl-4-Nitrophenyl)-2-Bromoacetamide
CAS: 2011-70-3 | C15H11BrN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2011-70-3
Molecular Formula:
C15H11BrN2O4
Molecular Mass:
363.17 g/mol
Names and Synonyms:
N-(2-Benzoyl-4-Nitrophenyl)-2-Bromoacetamide
Acetamide, N-(2-benzoyl-4-nitrophenyl)-2-bromo-
Acetanilide, 2′-benzoyl-2-bromo-4′-nitro-
N-(2-Benzoyl-4-nitrophenyl)-2-bromoacetamide
5-Nitro-2-(bromoacetamido)benzophenone
Identifiers:
SMILES:
O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N=C(O)CBr
InChI:
InChI=1S/C15H11BrN2O4/c16-9-14(19)17-13-7-6-11(18(21)22)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,19)
Key Properties
Melting Point
155-156 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.17 g/mol | CAS Common Chemistry |
| 363.16700000000003 g/mol | RDKit | |
| 361.990218932 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC(=CC=C2NC(=O)CBr)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C15H11BrN2O4/c16-9-14(19)17-13-7-6-11(18(21)22)8-12(13)15(20)10-4-2-1-3-5-10/h1-8H,9H2,(H,17,19) | CAS Common Chemistry |
| InChI Key | InChIKey=USZJZGVAIGKLRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-156 °C | CAS Common Chemistry |
| Name | N-(2-Benzoyl-4-nitrophenyl)-2-bromoacetamide | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 92.8 Ų | RDKit |
| LogP | 3.8087000000000018 | RDKit |
| Molar Refractivity | 86.48870000000002 | RDKit |
