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Molecule
9-Ethyl-3-Nitro-9H-Carbazole
CAS: 86-20-4 · C14H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 86-20-4
- Molecular Formula
- C14H12N2O2
- Molecular Mass
- 240.26 g/mol
Identifiers
CAS Registry Number
86-20-4
SMILES
CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21
InChI Key
WONHLSYSHMRRGO-UHFFFAOYSA-N
InChI
InChI=1S/C14H12N2O2/c1-2-15-13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15/h3-9H,2H2,1H3
Names and Synonyms
- 9-Ethyl-3-Nitro-9H-Carbazole Systematic Name
- 9H-Carbazole, 9-ethyl-3-nitro- Synonym
- Carbazole, 9-ethyl-3-nitro- Synonym
- 9-Ethyl-3-nitro-9H-carbazole Synonym
- 9-Ethyl-3-nitrocarbazole Synonym
- 3-Nitro-N-ethylcarbazole Synonym
- 3-Nitro-9-ethylcarbazole Synonym
- N-Ethyl-3-nitrocarbazole Synonym
- NSC 17817 Synonym
- 6-Nitro-9-ethylCarbazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 240.26 g/mol | CAS Common Chemistry |
| 240.26199999999997 g/mol | RDKit | |
| 240.262 g/mol | RDKit | |
| 241.27 g/mol | chempirical lib | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.35 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=N(=O)C1=CC=C2C(=C1)C=3C=CC=CC3N2CC | CAS Common Chemistry |
| InChI | InChI=1S/C14H12N2O2/c1-2-15-13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15/h3-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WONHLSYSHMRRGO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 126-127 °C @ Solvent: Heptane | CAS Common Chemistry |
| Name | 9-Ethyl-3-nitro-9H-carbazole | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 48.06999999999999 Ų | RDKit |
| 48.07 Ų | RDKit | |
| 50.3 Ų | chempirical lib | |
| LogP | 3.7226000000000026 | RDKit |
| 3.7226 | RDKit | |
| Molar Refractivity | 71.77240000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 240.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 240.26 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H12N2O2.
