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2,7-Dinitro-9-Fluorenone
CAS: 31551-45-8 | C13H6N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 31551-45-8
- Molecular Formula
- C13H6N2O5
- Molecular Mass
- 270.20 g/mol
Identifiers
CAS Registry Number
31551-45-8
SMILES
O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21
InChI Key
HDVGAFBXTXDYIB-UHFFFAOYSA-N
InChI
InChI=1S/C13H6N2O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H
Names and Synonyms
- 2,7-Dinitro-9-Fluorenone Systematic Name
- 9H-Fluoren-9-one, 2,7-dinitro- Synonym
- Fluoren-9-one, 2,7-dinitro- Synonym
- 2,7-Dinitro-9H-fluoren-9-one Synonym
- 2,7-Dinitro-9-fluorenone Synonym
- 2,7-Dinitrofluorenone Synonym
- 9-Oxo-2,7-dinitrofluorene Synonym
- NSC 86561 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.20 g/mol | CAS Common Chemistry |
| 270.2 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=C(C=CC2C3=CC=C(C=C13)N(=O)=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H6N2O5/c16-13-11-5-7(14(17)18)1-3-9(11)10-4-2-8(15(19)20)6-12(10)13/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=HDVGAFBXTXDYIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 292-295 °C | CAS Common Chemistry |
| Name | 2,7-Dinitro-9-fluorenone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 103.35 Ų | RDKit |
| 93.67 Ų | chempirical lib | |
| LogP | 2.7144000000000013 | RDKit |
| 2.7144 | RDKit | |
| Molar Refractivity | 68.61930000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 270.027671292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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.
