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Molecule
9H-Pyrido[2,3-B]Indole
CAS: 244-76-8 · C11H8N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 244-76-8
- Molecular Formula
- C11H8N2
- Molecular Mass
- 168.20 g/mol
Identifiers
CAS Registry Number
244-76-8
SMILES
c1ccc2c(c1)[nH]c1ncccc12
InChI Key
BPMFPOGUJAAYHL-UHFFFAOYSA-N
InChI
InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13)
Names and Synonyms
- 9H-Pyrido[2,3-B]Indole Synonym
- 9H-Pyrido[2,3-b]indole Synonym
- 1H-Pyrido[2,3-b]indole Synonym
- 1,9-Diazafluorene Synonym
- α-Carboline Synonym
- 1-Azacarbazole Synonym
- 9H-1,9-Diazafluorene Synonym
- NSC 67064 Synonym
- N-α-Carboline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.20 g/mol | CAS Common Chemistry |
| 168.199 g/mol | RDKit | |
| 169.207 g/mol | chempirical lib | |
| Canonical SMILES | N1=CC=CC2=C1NC3=CC=CC=C32 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h1-7H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=BPMFPOGUJAAYHL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C | CAS Common Chemistry |
| Name | 9H-Pyrido[2,3-b]indole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.7161 | RDKit |
| Molar Refractivity | 53.59970000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 168.068748256 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 = 168.20 g/mol. Edit any field — others recompute live.
