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Molecule
3-Nitro-1,2-Phenylenediamine
CAS: 3694-52-8 · C6H7N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3694-52-8
- Molecular Formula
- C6H7N3O2
- Molecular Mass
- 153.14 g/mol
Identifiers
CAS Registry Number
3694-52-8
SMILES
Nc1cccc([N+](=O)[O-])c1N
InChI Key
IOCXBXZBNOYTLQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2
Names and Synonyms
- 3-Nitro-1,2-Phenylenediamine Systematic Name
- 1,2-Benzenediamine, 3-nitro- Synonym
- o-Phenylenediamine, 3-nitro- Synonym
- 3-Nitro-1,2-benzenediamine Synonym
- 3-Nitro-o-phenylenediamine Synonym
- 3-Nitro-1,2-phenylenediamine Synonym
- 2-Amino-6-nitroaniline Synonym
- 1,2-Diamino-3-nitrobenzene Synonym
- 2-Amino-3-nitroaniline Synonym
- NSC 84243 Synonym
- 3-Nitro-1,2-diaminobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.14 g/mol | CAS Common Chemistry |
| 153.141 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=C(N)C1N | CAS Common Chemistry |
| InChI | InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IOCXBXZBNOYTLQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157-159 °C | CAS Common Chemistry |
| Name | 3-Nitro-1,2-phenylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.17999999999999 Ų | RDKit |
| 95.18 Ų | RDKit | |
| 90.34 Ų | chempirical lib | |
| LogP | 0.7592000000000001 | RDKit |
| 0.7592 | RDKit | |
| Molar Refractivity | 41.9212 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 153.053826464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 153.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7N3O2.
