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Molecule
Harmane
CAS: 486-84-0 · C12H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 486-84-0
- Molecular Formula
- C12H10N2
- Molecular Mass
- 182.23 g/mol
Identifiers
CAS Registry Number
486-84-0
SMILES
Cc1nccc2c1[nH]c1ccccc12
InChI Key
PSFDQSOCUJVVGF-UHFFFAOYSA-N
InChI
InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3
Names and Synonyms
- Harmane Synonym
- 9H-Pyrido[3,4-b]indole, 1-methyl- Synonym
- 2,9-Pyridindole, 1-methyl- Synonym
- 1-Methyl-9H-pyrido[3,4-b]indole Synonym
- Aribine Synonym
- Harman Synonym
- Harmane Synonym
- Locuturine Synonym
- 1-Methyl-β-carboline Synonym
- Locuturin Synonym
- Aribin Synonym
- Zygofabagine Synonym
- Indoter Synonym
- NSC 54439 Synonym
- 1-Methyl-9H-β-carboline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.23 g/mol | CAS Common Chemistry |
| 182.226 g/mol | RDKit | |
| 183.234 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Harmane | CAS Common Chemistry |
| Canonical SMILES | N=1C=CC=2C=3C=CC=CC3NC2C1C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-7,14H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PSFDQSOCUJVVGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236.5 °C | CAS Common Chemistry |
| Name | Harman | CAS Common Chemistry |
| Harmane | CAS Common Chemistry | |
| Heavy Atom Count | 14 | 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 | 3.0245200000000008 | RDKit |
| 3.0245 | RDKit | |
| Molar Refractivity | 58.33670000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0833 | RDKit |
| Exact Mass | 182.08439832 g/mol | RDKit |
| Boiling Point | 160-180 °C @ 0.1 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 = 182.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10N2.
