Back to Search
Molecule
Indole-3-Acetonitrile
CAS: 771-51-7 · C10H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 771-51-7
- Molecular Formula
- C10H8N2
- Molecular Mass
- 156.19 g/mol
Identifiers
CAS Registry Number
771-51-7
SMILES
N#CCc1c[nH]c2ccccc12
InChI Key
DMCPFOBLJMLSNX-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Names and Synonyms
- Indole-3-Acetonitrile Synonym
- 1H-Indole-3-acetonitrile Synonym
- Indole-3-acetonitrile Synonym
- 3-Indolylacetonitrile Synonym
- Indoleacetonitrile Synonym
- Indolylacetonitrile Synonym
- 3-(Cyanomethyl)indole Synonym
- IAN Synonym
- 3-Cyanomethyl-1H-indole Synonym
- NSC 523272 Synonym
- (1H-Indol-3-yl)acetonitrile Synonym
- 2-(1H-Indol-3-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 156.19 g/mol | CAS Common Chemistry |
| 156.188 g/mol | RDKit | |
| 157.196 g/mol | chempirical lib | |
| Canonical SMILES | N#CCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DMCPFOBLJMLSNX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 34.5-36.0 °C | CAS Common Chemistry |
| Name | Indole-3-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.58 Ų | RDKit |
| LogP | 2.23398 | RDKit |
| 2.234 | RDKit | |
| Molar Refractivity | 47.61570000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 156.068748256 g/mol | RDKit |
| Boiling Point | 160 °C @ 0.2 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
Convert
Quick conversion
MW = 156.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H8N2.
