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Molecule
4-Nitroisoquinoline
CAS: 36073-93-5 · C9H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 36073-93-5
- Molecular Formula
- C9H6N2O2
- Molecular Mass
- 174.16 g/mol
Identifiers
CAS Registry Number
36073-93-5
SMILES
O=[N+]([O-])c1cncc2ccccc12
InChI Key
ZSKGNSYZTHMDSD-UHFFFAOYSA-N
InChI
InChI=1S/C9H6N2O2/c12-11(13)9-6-10-5-7-3-1-2-4-8(7)9/h1-6H
Names and Synonyms
- 4-Nitroisoquinoline Systematic Name
- Isoquinoline, 4-nitro- Synonym
- 4-Nitroisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.16 g/mol | CAS Common Chemistry |
| 174.159 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CN=CC2=CC=CC=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6N2O2/c12-11(13)9-6-10-5-7-3-1-2-4-8(7)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=ZSKGNSYZTHMDSD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64.5 °C | CAS Common Chemistry |
| Name | 4-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 |
| 50.66 Ų | chempirical lib | |
| LogP | 2.143 | RDKit |
| Molar Refractivity | 48.39740000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 174.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6N2O2.
