Back to Search
5-Nitroisoquinoline
CAS: 607-32-9 | C9H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
607-32-9
Molecular Formula:
C9H6N2O2
Molecular Mass:
174.16 g/mol
Names and Synonyms:
5-Nitroisoquinoline
Isoquinoline, 5-nitro-
5-Nitroisoquinoline
NSC 3017
Identifiers:
SMILES:
O=[N+]([O-])c1cccc2cnccc12
InChI:
InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H
Key Properties
Melting Point
110 °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 | 174.16 g/mol | CAS Common Chemistry |
| 174.15899999999996 g/mol | RDKit | |
| 174.042927432 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=CC=2C=NC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O2/c12-11(13)9-3-1-2-7-6-10-5-4-8(7)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=PYGMPFQCCWBTJQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 5-Nitroisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.143 | RDKit |
| Molar Refractivity | 48.39740000000002 | RDKit |
