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Molecule
5-Amino-2-Nitrobenzoic Acid
CAS: 13280-60-9 · C7H6N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13280-60-9
- Molecular Formula
- C7H6N2O4
- Molecular Mass
- 182.14 g/mol
Identifiers
CAS Registry Number
13280-60-9
SMILES
Nc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChI Key
KZZWQCKYLNIOBT-UHFFFAOYSA-N
InChI
InChI=1S/C7H6N2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,8H2,(H,10,11)
Names and Synonyms
- 5-Amino-2-Nitrobenzoic Acid Synonym
- Benzoic acid, 5-amino-2-nitro- Synonym
- 5-Amino-2-nitrobenzoic acid Synonym
- 2-Nitro-5-aminobenzoic acid Synonym
- 3-Carboxy-4-nitroaniline Synonym
- NSC 74455 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.14 g/mol | CAS Common Chemistry |
| 182.13500000000002 g/mol | RDKit | |
| 182.135 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(N)=CC=C1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H6N2O4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,8H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KZZWQCKYLNIOBT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Amino-2-nitrobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 106.46 Ų | RDKit |
| 101.62 Ų | chempirical lib | |
| LogP | 0.8752 | RDKit |
| Molar Refractivity | 44.46810000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 182.032756672 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
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MW = 182.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6N2O4.
