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1,2,3,4-Tetrahydro-7-Nitroisoquinoline
CAS: 42923-79-5 | C9H10N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
42923-79-5
Molecular Formula:
C9H10N2O2
Molecular Mass:
178.19 g/mol
Names and Synonyms:
1,2,3,4-Tetrahydro-7-Nitroisoquinoline
Isoquinoline, 1,2,3,4-tetrahydro-7-nitro-
1,2,3,4-Tetrahydro-7-nitroisoquinoline
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2c(c1)CNCC2
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
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 | 178.19 g/mol | CAS Common Chemistry |
| 178.19099999999995 g/mol | RDKit | |
| 178.07422756 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 |
| LogP | 1.2405 | RDKit |
| Molar Refractivity | 48.50710000000002 | RDKit |
