Back to Search
2-Methyl-8-Nitroquinoline
CAS: 881-07-2 | C10H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
881-07-2
Molecular Formula:
C10H8N2O2
Molecular Mass:
188.19 g/mol
Names and Synonyms:
2-Methyl-8-Nitroquinoline
Quinoline, 2-methyl-8-nitro-
Quinaldine, 8-nitro-
2-Methyl-8-nitroquinoline
8-Nitroquinaldine
NSC 163380
8-Nitro-2-methylquinoline
Identifiers:
SMILES:
Cc1ccc2cccc([N+](=O)[O-])c2n1
InChI:
InChI=1S/C10H8N2O2/c1-7-5-6-8-3-2-4-9(12(13)14)10(8)11-7/h2-6H,1H3
Key Properties
Melting Point
139-141 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.19 g/mol | CAS Common Chemistry |
| 188.18599999999998 g/mol | RDKit | |
| 188.058577496 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC2=CC=C(N=C21)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O2/c1-7-5-6-8-3-2-4-9(12(13)14)10(8)11-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UHPGVDHXHDPYQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-141 °C | CAS Common Chemistry |
| Name | 2-Methyl-8-nitroquinoline | 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 | 2 | RDKit |
| Topological Polar Surface Area | 56.03 Ų | RDKit |
| LogP | 2.4514200000000006 | RDKit |
| Molar Refractivity | 53.134400000000014 | RDKit |
