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Molecule
2-Amino-4,5-Dimethoxybenzonitrile
CAS: 26961-27-3 · C9H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26961-27-3
- Molecular Formula
- C9H10N2O2
- Molecular Mass
- 178.19 g/mol
Identifiers
CAS Registry Number
26961-27-3
SMILES
COc1cc(N)c(C#N)cc1OC
InChI Key
BJAYMNUBIULRMF-UHFFFAOYSA-N
InChI
InChI=1S/C9H10N2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,11H2,1-2H3
Names and Synonyms
- 2-Amino-4,5-Dimethoxybenzonitrile Systematic Name
- Benzonitrile, 2-amino-4,5-dimethoxy- Synonym
- Veratronitrile, 6-amino- Synonym
- 2-Amino-4,5-dimethoxybenzonitrile Synonym
- 6-Aminoveratronitrile Synonym
- 6-Amino-3,4-dimethoxybenzonitrile Synonym
- 2-Cyano-4,5-dimethoxyaniline Synonym
- 4,5-Dimethoxyanthranilonitrile Synonym
- 3,4-Dimethoxy-6-cyanoaniline Synonym
- 4,5-Dimethoxy-2-aminobenzonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.19 g/mol | CAS Common Chemistry |
| 178.191 g/mol | RDKit | |
| Canonical SMILES | N#CC=1C=C(OC)C(OC)=CC1N | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O2/c1-12-8-3-6(5-10)7(11)4-9(8)13-2/h3-4H,11H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BJAYMNUBIULRMF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-93.5 °C | CAS Common Chemistry |
| Name | 2-Amino-4,5-dimethoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 68.27 Ų | RDKit |
| LogP | 1.1576799999999998 | RDKit |
| 1.1577 | RDKit | |
| Molar Refractivity | 48.67340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 178.07422756 g/mol | RDKit |
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
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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 = 178.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H10N2O2.
