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Molecule
5-Aminoindole
CAS: 5192-03-0 · C8H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5192-03-0
- Molecular Formula
- C8H8N2
- Molecular Mass
- 132.17 g/mol
Identifiers
CAS Registry Number
5192-03-0
SMILES
Nc1ccc2[nH]ccc2c1
InChI Key
ZCBIFHNDZBSCEP-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2
Names and Synonyms
- 5-Aminoindole Systematic Name
- 1H-Indol-5-amine Synonym
- Indole, 5-amino- Synonym
- 5-Aminoindole Synonym
- 5-Indolamine Synonym
- 5-Amino-1H-indole Synonym
- 1H-Indol-5-ylamine Synonym
- (Indol-5-yl)amine Synonym
- NSC 61452 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.17 g/mol | CAS Common Chemistry |
| 132.166 g/mol | RDKit | |
| 133.174 g/mol | chempirical lib | |
| Canonical SMILES | NC=1C=CC=2NC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2/c9-7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCBIFHNDZBSCEP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131-133 °C | CAS Common Chemistry |
| Name | 5-Aminoindole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 41.81 Ų | RDKit |
| 38.02 Ų | chempirical lib | |
| LogP | 1.7500999999999998 | RDKit |
| 1.7501 | RDKit | |
| Molar Refractivity | 42.7111 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 132.068748256 g/mol | RDKit |
| Boiling Point | 190 °C @ 6 Torr | CAS Common Chemistry |
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 = 132.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2.
