Back to Search
Molecule
1-Amino-4-Nitronaphthalene
CAS: 776-34-1 · C10H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 776-34-1
- Molecular Formula
- C10H8N2O2
- Molecular Mass
- 188.19 g/mol
Identifiers
CAS Registry Number
776-34-1
SMILES
Nc1ccc([N+](=O)[O-])c2ccccc12
InChI Key
BVPJPRYNQHAOPQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2
Names and Synonyms
- 1-Amino-4-Nitronaphthalene Synonym
- 1-Naphthalenamine, 4-nitro- Synonym
- 1-Naphthylamine, 4-nitro- Synonym
- 4-Nitro-1-naphthalenamine Synonym
- 1,4-Nitronaphthylamine Synonym
- 1-Amino-4-nitronaphthalene Synonym
- 4-Nitro-1-naphthylamine Synonym
- 4-Nitro-1-naphthamine Synonym
- 4-Nitro-α-naphthylamine Synonym
- 4-Amino-1-nitronaphthalene Synonym
- NSC 614 Synonym
- 4-Nitro-1-aminonaphthalene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.19 g/mol | CAS Common Chemistry |
| 188.18600000000004 g/mol | RDKit | |
| 188.186 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(N)C=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O2/c11-9-5-6-10(12(13)14)8-4-2-1-3-7(8)9/h1-6H,11H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BVPJPRYNQHAOPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 196 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 1-Amino-4-nitronaphthalene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 2.3302000000000005 | RDKit |
| 2.3302 | RDKit | |
| Molar Refractivity | 55.01480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 188.058577496 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
Convert
Quick conversion
MW = 188.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2O2.
