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Molecule
3,5-Dinitroaniline
CAS: 618-87-1 · C6H5N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 618-87-1
- Molecular Formula
- C6H5N3O4
- Molecular Mass
- 183.12 g/mol
Identifiers
CAS Registry Number
618-87-1
SMILES
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI Key
MPBZUKLDHPOCLS-UHFFFAOYSA-N
InChI
InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2
Names and Synonyms
- 3,5-Dinitroaniline Synonym
- Benzenamine, 3,5-dinitro- Synonym
- Aniline, 3,5-dinitro- Synonym
- 3,5-Dinitrobenzenamine Synonym
- 3,5-Dinitroaniline Synonym
- 1-Amino-3,5-dinitrobenzene Synonym
- Dinitroaniline Synonym
- NSC 284 Synonym
- (3,5-Dinitrophenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.12 g/mol | CAS Common Chemistry |
| 183.123 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(N)=CC(=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5N3O4/c7-4-1-5(8(10)11)3-6(2-4)9(12)13/h1-3H,7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MPBZUKLDHPOCLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | 3,5-Dinitroaniline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 112.30000000000001 Ų | RDKit |
| 112.3 Ų | RDKit | |
| 102.62 Ų | chempirical lib | |
| LogP | 1.0852 | RDKit |
| Molar Refractivity | 44.1632 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.02800564 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
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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 = 183.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5N3O4.
