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Molecule
7-Nitro-1-Tetralone
CAS: 40353-34-2 · C10H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40353-34-2
- Molecular Formula
- C10H9NO3
- Molecular Mass
- 191.19 g/mol
Identifiers
CAS Registry Number
40353-34-2
SMILES
O=C1CCCc2ccc([N+](=O)[O-])cc21
InChI Key
GWAQYWSNCVEJMW-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6H,1-3H2
Names and Synonyms
- 7-Nitro-1-Tetralone Synonym
- 1(2H)-Naphthalenone, 3,4-dihydro-7-nitro- Synonym
- 3,4-Dihydro-7-nitro-1(2H)-naphthalenone Synonym
- 7-Nitro-α-tetralone Synonym
- 7-Nitro-1-tetralone Synonym
- NSC 184729 Synonym
- NSC 78452 Synonym
- 3,4-Dihydro-7-nitronaphthalen-1(2H)-one Synonym
- 7-Nitro-3,4-dihydro-1(2H)-naphthalenone Synonym
- 7-Nitro-3,4-dihydro-2H-naphthalen-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.19 g/mol | CAS Common Chemistry |
| 191.18599999999998 g/mol | RDKit | |
| 191.186 g/mol | RDKit | |
| Canonical SMILES | O=C1C2=CC(=CC=C2CCC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO3/c12-10-3-1-2-7-4-5-8(11(13)14)6-9(7)10/h4-6H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GWAQYWSNCVEJMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 105-106 °C | CAS Common Chemistry |
| Name | 7-Nitro-1-tetralone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 2.1138 | RDKit |
| Molar Refractivity | 50.36490000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 191.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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 = 191.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9NO3.
