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N-(3-Nitrophenyl)Acetamide
CAS: 122-28-1 | C8H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-28-1
Molecular Formula:
C8H8N2O3
Molecular Mass:
180.16 g/mol
Names and Synonyms:
N-(3-Nitrophenyl)Acetamide
Acetamide, N-(3-nitrophenyl)-
Acetanilide, 3′-nitro-
Acetanilide, m-nitro-
N-(3-Nitrophenyl)acetamide
N-Acetyl-m-nitroaniline
3′-Nitroacetanilide
3-Nitro-N-acetylaniline
m-Nitroacetanilide
NSC 1314
NSC 99339
1-(Acetylamino)-3-nitrobenzene
Identifiers:
SMILES:
CC(O)=Nc1cccc([N+](=O)[O-])c1
InChI:
InChI=1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11)
Key Properties
Boiling Point
100 °C
CAS Common Chemistry
Melting Point
155 °C
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 | 180.16 g/mol | CAS Common Chemistry |
| 180.16299999999995 g/mol | RDKit | |
| 180.053492116 g/mol | RDKit | |
| Boiling Point | 100 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=CC(=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3/c1-6(11)9-7-3-2-4-8(5-7)10(12)13/h2-5H,1H3,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KFTYNYHJHKCRKU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155 °C | CAS Common Chemistry |
| Name | N-(3-Nitrophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.73 Ų | RDKit |
| LogP | 2.2027 | RDKit |
| Molar Refractivity | 48.49420000000002 | RDKit |
