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Molecule
2,3-Dimethyl-2H-Indazol-6-Amine
CAS: 444731-72-0 · C9H11N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 444731-72-0
- Molecular Formula
- C9H11N3
- Molecular Mass
- 161.21 g/mol
Identifiers
CAS Registry Number
444731-72-0
SMILES
Cc1c2ccc(N)cc2nn1C
InChI Key
PVNVSSNARYHLRF-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N3/c1-6-8-4-3-7(10)5-9(8)11-12(6)2/h3-5H,10H2,1-2H3
Names and Synonyms
- 2,3-Dimethyl-2H-Indazol-6-Amine Systematic Name
- 2H-Indazol-6-amine, 2,3-dimethyl- Synonym
- 2,3-Dimethyl-2H-indazol-6-amine Synonym
- 2,3-Dimethyl-6-amino-2H-indazole Synonym
- 6-Amino-2,3-dimethyl-2H-indazole Synonym
- 2,3-Dimethyl-2H-indazol-6-ylamine Synonym
- 2,3-Dimethylindazol-6-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.21 g/mol | CAS Common Chemistry |
| 161.208 g/mol | RDKit | |
| Canonical SMILES | N1=C2C=C(N)C=CC2=C(N1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11N3/c1-6-8-4-3-7(10)5-9(8)11-12(6)2/h3-5H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PVNVSSNARYHLRF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dimethyl-2H-indazol-6-amine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 2 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 43.839999999999996 Ų | RDKit |
| 43.84 Ų | RDKit | |
| 41.39 Ų | chempirical lib | |
| LogP | 1.4639199999999999 | RDKit |
| 1.4639 | RDKit | |
| Molar Refractivity | 49.86340000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 161.095297352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 161.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11N3.
