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Molecule
N-(2-Nitrophenyl)Acetamide
CAS: 552-32-9 · C8H8N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 552-32-9
- Molecular Formula
- C8H8N2O3
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
552-32-9
SMILES
CC(O)=Nc1ccccc1[N+](=O)[O-]
InChI Key
BUNFNRVLMKHKIT-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11)
Names and Synonyms
- N-(2-Nitrophenyl)Acetamide Common Name
- Acetamide, N-(2-nitrophenyl)- Synonym
- Acetanilide, 2′-nitro- Synonym
- N-(2-Nitrophenyl)acetamide Synonym
- o-Nitroacetanilide Synonym
- 2′-Nitroacetanilide Synonym
- N-Acetyl-o-nitroaniline Synonym
- NSC 1313 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.16299999999995 g/mol | RDKit | |
| 180.163 g/mol | RDKit | |
| Density | 1.42 g/cm³ | CAS Common Chemistry |
| 1.419 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 100 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC=1C=CC=CC1N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3/c1-6(11)9-7-4-2-3-5-8(7)10(12)13/h2-5H,1H3,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BUNFNRVLMKHKIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94 °C | CAS Common Chemistry |
| Name | N-(2-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 |
| 70.89 Ų | chempirical lib | |
| LogP | 2.2027 | RDKit |
| Molar Refractivity | 48.49420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 180.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 180.16 g/mol; density = 1.420 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O3.
