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Molecule
3,6-Diaminocarbazole
CAS: 86-71-5 · C12H11N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 86-71-5
- Molecular Formula
- C12H11N3
- Molecular Mass
- 197.24 g/mol
Identifiers
CAS Registry Number
86-71-5
SMILES
Nc1ccc2[nH]c3ccc(N)cc3c2c1
InChI Key
YCZUWQOJQGCZKG-UHFFFAOYSA-N
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
Names and Synonyms
- 3,6-Diaminocarbazole Systematic Name
- 9H-Carbazole-3,6-diamine Synonym
- Carbazole, 3,6-diamino- Synonym
- 3,6-Diaminocarbazole Synonym
- NSC 49770 Synonym
- 3,6-Diamino-9H-carbazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.24 g/mol | CAS Common Chemistry |
| 197.24099999999999 g/mol | RDKit | |
| 197.241 g/mol | RDKit | |
| 198.249 g/mol | chempirical lib | |
| 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 |
| 64.04 Ų | chempirical lib | |
| LogP | 2.4855 | RDKit |
| Molar Refractivity | 64.6295 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.095297352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 197.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H11N3.
