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Molecule
1H-Imidazolium, 2-[2-(4-Aminophenyl)Diazenyl]-1,3-Dimethyl-, Chloride (1:1)
CAS: 97404-02-9 · C11H14ClN5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 97404-02-9
- Molecular Formula
- C11H14ClN5
- Molecular Mass
- 251.72 g/mol
Identifiers
CAS Registry Number
97404-02-9
SMILES
Cl.Cn1ccn(C)c1=NN=C1C=CC(=N)C=C1
InChI Key
KEVCVWPVGPWWOI-UHFFFAOYSA-N
InChI
InChI=1S/C11H13N5.ClH/c1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10;/h3-8,12H,1-2H3;1H
Names and Synonyms
- 1H-Imidazolium, 2-[2-(4-Aminophenyl)Diazenyl]-1,3-Dimethyl-, Chloride (1:1) Systematic Name
- 1H-Imidazolium, 2-[2-(4-aminophenyl)diazenyl]-1,3-dimethyl-, chloride (1:1) Synonym
- 1H-Imidazolium, 2-[(4-aminophenyl)azo]-1,3-dimethyl-, chloride Synonym
- Flame Orange Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 251.72 g/mol | CAS Common Chemistry |
| 251.72100000000003 g/mol | RDKit | |
| 251.721 g/mol | RDKit | |
| 251.718 g/mol | chempirical lib | |
| Canonical SMILES | [Cl-].N(=NC=1N(C=C[N+]1C)C)C2=CC=C(N)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H13N5.ClH/c1-15-7-8-16(2)11(15)14-13-10-5-3-9(12)4-6-10;/h3-8,12H,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KEVCVWPVGPWWOI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1H-Imidazolium, 2-[2-(4-aminophenyl)diazenyl]-1,3-dimethyl-, chloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.43 Ų | RDKit |
| 60.72 Ų | chempirical lib | |
| LogP | 1.18787 | RDKit |
| 1.1879 | RDKit | |
| 1.09 | chempirical lib | |
| Molar Refractivity | 70.6367 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 251.09377312799998 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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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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.
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MW = 251.72 g/mol. Edit any field — others recompute live.
