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Molecule
1,2,3,4-Tetrahydro-7-Nitroisoquinoline
CAS: 42923-79-5 · C9H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 42923-79-5
- Molecular Formula
- C9H10N2O2
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
42923-79-5
SMILES
O=[N+]([O-])c1ccc2c(c1)CNCC2
InChI Key
YPRWYZSUBZXORL-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2
Names and Synonyms
- 1,2,3,4-Tetrahydro-7-Nitroisoquinoline Synonym
- Isoquinoline, 1,2,3,4-tetrahydro-7-nitro- Synonym
- 1,2,3,4-Tetrahydro-7-nitroisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.19099999999995 g/mol | RDKit | |
| 178.191 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C2C(=C1)CNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O2/c12-11(13)9-2-1-7-3-4-10-6-8(7)5-9/h1-2,5,10H,3-4,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YPRWYZSUBZXORL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,2,3,4-Tetrahydro-7-nitroisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| 50.33 Ų | chempirical lib | |
| LogP | 1.2405 | RDKit |
| Molar Refractivity | 48.50710000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 178.07422756 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.
External Resources
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MW = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2O2.
