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3,6-Diaminocarbazole
CAS: 86-71-5 | C12H11N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-71-5
Molecular Formula:
C12H11N3
Molecular Mass:
197.24 g/mol
Names and Synonyms:
3,6-Diaminocarbazole
9H-Carbazole-3,6-diamine
Carbazole, 3,6-diamino-
3,6-Diaminocarbazole
NSC 49770
3,6-Diamino-9H-carbazole
Identifiers:
SMILES:
Nc1ccc2[nH]c3ccc(N)cc3c2c1
InChI:
InChI=1S/C12H11N3/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H,13-14H2
Key Properties
Melting Point
276-279 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.24 g/mol | CAS Common Chemistry |
| 197.24099999999999 g/mol | RDKit | |
| 197.095297352 g/mol | RDKit | |
| Canonical SMILES | NC1=CC=C2NC=3C=CC(N)=CC3C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H11N3/c13-7-1-3-11-9(5-7)10-6-8(14)2-4-12(10)15-11/h1-6,15H,13-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YCZUWQOJQGCZKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276-279 °C | CAS Common Chemistry |
| Name | 3,6-Diaminocarbazole | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.83 Ų | RDKit |
| LogP | 2.4855 | RDKit |
| Molar Refractivity | 64.6295 | RDKit |
