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5-Acetamido-2-Nitrobenzoic Acid
CAS: 4368-83-6 | C9H8N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4368-83-6
Molecular Formula:
C9H8N2O5
Molecular Mass:
224.17 g/mol
Names and Synonyms:
5-Acetamido-2-Nitrobenzoic Acid
Benzoic acid, 5-(acetylamino)-2-nitro-
Benzoic acid, 5-acetamido-2-nitro-
5-(Acetylamino)-2-nitrobenzoic acid
5-Acetamido-2-nitrobenzoic acid
2-Nitro-5-acetylaminobenzoic acid
Identifiers:
SMILES:
CC(O)=Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChI:
InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14)
Key Properties
Melting Point
210-220 °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 | 224.17 g/mol | CAS Common Chemistry |
| 224.17199999999997 g/mol | RDKit | |
| 224.043321356 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1N(=O)=O)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O5/c1-5(12)10-6-2-3-8(11(15)16)7(4-6)9(13)14/h2-4H,1H3,(H,10,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=ZSHFMOUMOUOGKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-220 °C | CAS Common Chemistry |
| Name | 5-Acetamido-2-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 113.03000000000002 Ų | RDKit |
| LogP | 1.9009 | RDKit |
| Molar Refractivity | 55.45350000000001 | RDKit |
