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Molecule
5-Nitroacenaphthene
CAS: 602-87-9 · C12H9NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 602-87-9
- Molecular Formula
- C12H9NO2
- Molecular Mass
- 199.21 g/mol
Identifiers
CAS Registry Number
602-87-9
SMILES
O=[N+]([O-])c1ccc2c3c(cccc13)CC2
InChI Key
CUARLQDWYSRQDF-UHFFFAOYSA-N
InChI
InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
Names and Synonyms
- 5-Nitroacenaphthene Synonym
- Acenaphthylene, 1,2-dihydro-5-nitro- Synonym
- Acenaphthene, 5-nitro- Synonym
- 1,2-Dihydro-5-nitroacenaphthylene Synonym
- 5-Nitroacenaphthene Synonym
- NSC 1312 Synonym
- NSC 22421 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.21 g/mol | CAS Common Chemistry |
| 199.20899999999997 g/mol | RDKit | |
| 199.209 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C2C=3C1=CC=CC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CUARLQDWYSRQDF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-103 °C | CAS Common Chemistry |
| Name | 5-Nitroacenaphthene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.8466000000000005 | RDKit |
| 2.8466 | RDKit | |
| Molar Refractivity | 58.01040000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 199.063328528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 199.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9NO2.
