Back to Search
Molecule
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
Identifiers
CAS Registry Number
2011-70-3
SMILES
O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1N=C(O)CBr
InChI Key
USZJZGVAIGKLRF-UHFFFAOYSA-N
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)
Names and Synonyms
- N-(2-Benzoyl-4-Nitrophenyl)-2-Bromoacetamide Common Name
- Acetamide, N-(2-benzoyl-4-nitrophenyl)-2-bromo- Synonym
- Acetanilide, 2′-benzoyl-2-bromo-4′-nitro- Synonym
- N-(2-Benzoyl-4-nitrophenyl)-2-bromoacetamide Synonym
- 5-Nitro-2-(bromoacetamido)benzophenone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 363.17 g/mol | CAS Common Chemistry |
| 363.16700000000003 g/mol | RDKit | |
| 363.167 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 |
| 87.96 Ų | chempirical lib | |
| LogP | 3.8087000000000018 | RDKit |
| 3.8087 | RDKit | |
| Molar Refractivity | 86.48870000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 361.990218932 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 363.17 g/mol. Edit any field — others recompute live.
