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Molecule
3,5-Dinitrobenzonitrile
CAS: 4110-35-4 · C7H3N3O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4110-35-4
- Molecular Formula
- C7H3N3O4
- Molecular Mass
- 193.12 g/mol
Identifiers
CAS Registry Number
4110-35-4
SMILES
N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChI Key
SSDNULNTQAUNFQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H
Names and Synonyms
- 3,5-Dinitrobenzonitrile Systematic Name
- Benzonitrile, 3,5-dinitro- Synonym
- 3,5-Dinitrobenzonitrile Synonym
- 1,3-Dinitro-5-cyanobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.12 g/mol | CAS Common Chemistry |
| 193.118 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=C(C=C(C1)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H3N3O4/c8-4-5-1-6(9(11)12)3-7(2-5)10(13)14/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=SSDNULNTQAUNFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127 °C | CAS Common Chemistry |
| Name | 3,5-Dinitrobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 110.07 Ų | RDKit |
| LogP | 1.37468 | RDKit |
| 1.3747 | RDKit | |
| Molar Refractivity | 44.46580000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 193.012355576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| 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 = 193.12 g/mol. Edit any field — others recompute live.
